(2S)-butan-2-amine;tert-butyl (5R)-5-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R)-5-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
C104H133N15O12S8 — CID 157072982
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-butan-2-amine;tert-butyl (5R)-5-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R)-5-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESC=CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCN(C(=O)OC(C)(C)C)[C@@H]2C.C=CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)C[C@@H](C)N(C(=O)OC(C)(C)C)C2.CC[C@H](C)CCCC(=O)Cc1sc2c(c1-c1nc3cnccc3s1)CCN(C(=O)OC(C)(C)C)[C@@H]2C.CC[C@H](C)CCCC(=O)Cc1sc2c(c1-c1nc3cnccc3s1)C[C@@H](C)N(C(=O)OC(C)(C)C)C2.CC[C@H](C)N
InChIInChI=1S/2C28H37N3O3S2.2C22H24N4O3S2.C4H11N/c1-7-17(2)9-8-10-19(32)15-23-24(26-30-21-16-29-13-11-22(21)36-26)20-12-14-31(18(3)25(20)35-23)27(33)34-28(4,5)6;1-7-17(2)9-8-10-19(32)14-23-25(26-30-21-15-29-12-11-22(21)36-26)20-13-18(3)31(16-24(20)35-23)27(33)34-28(4,5)6;1-6-16(27)25-20-17(19-24-14-11-23-9-7-15(14)30-19)13-8-10-26(12(2)18(13)31-20)21(28)29-22(3,4)5;1-6-17(27)25-20-18(19-24-14-10-23-8-7-15(14)30-19)13-9-12(2)26(11-16(13)31-20)21(28)29-22(3,4)5;1-3-4(2)5/h11,13,16-18H,7-10,12,14-15H2,1-6H3;11-12,15,17-18H,7-10,13-14,16H2,1-6H3;6-7,9,11-12H,1,8,10H2,2-5H3,(H,25,27);6-8,10,12H,1,9,11H2,2-5H3,(H,25,27);4H,3,5H2,1-2H3/t2*17-,18+;2*12-;4-/m00110/s1
InChIKeyACQNBTWDTJSNGC-CMKUDGAESA-N
MW2041.84 g/mol
LogP26.40
Rot. Bonds23
About (2S)-butan-2-amine;tert-butyl (5R)-5-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R)-5-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
(2S)-butan-2-amine;tert-butyl (5R)-5-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R)-5-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 157072982) has the molecular formula C104H133N15O12S8 and a molecular weight of 2041.84 g/mol. Its IUPAC name is (2S)-butan-2-amine;tert-butyl (5R)-5-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R)-5-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
Molecular Properties
| Compound Name | (2S)-butan-2-amine;tert-butyl (5R)-5-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R)-5-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate |
|---|---|
| PubChem CID | 157072982 |
| Molecular Formula | C104H133N15O12S8 |
| Molecular Weight | 2041.84 g/mol |
| Exact Mass | 2039.80 |
| IUPAC Name | (2S)-butan-2-amine;tert-butyl (5R)-5-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R)-5-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate |
| SMILES | C=CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCN(C(=O)OC(C)(C)C)[C@@H]2C.C=CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)C[C@@H](C)N(C(=O)OC(C)(C)C)C2.CC[C@H](C)CCCC(=O)Cc1sc2c(c1-c1nc3cnccc3s1)CCN(C(=O)OC(C)(C)C)[C@@H]2C.CC[C@H](C)CCCC(=O)Cc1sc2c(c1-c1nc3cnccc3s1)C[C@@H](C)N(C(=O)OC(C)(C)C)C2.CC[C@H](C)N |
| InChI | InChI=1S/2C28H37N3O3S2.2C22H24N4O3S2.C4H11N/c1-7-17(2)9-8-10-19(32)15-23-24(26-30-21-16-29-13-11-22(21)36-26)20-12-14-31(18(3)25(20)35-23)27(33)34-28(4,5)6;1-7-17(2)9-8-10-19(32)14-23-25(26-30-21-15-29-12-11-22(21)36-26)20-13-18(3)31(16-24(20)35-23)27(33)34-28(4,5)6;1-6-16(27)25-20-17(19-24-14-11-23-9-7-15(14)30-19)13-8-10-26(12(2)18(13)31-20)21(28)29-22(3,4)5;1-6-17(27)25-20-18(19-24-14-10-23-8-7-15(14)30-19)13-9-12(2)26(11-16(13)31-20)21(28)29-22(3,4)5;1-3-4(2)5/h11,13,16-18H,7-10,12,14-15H2,1-6H3;11-12,15,17-18H,7-10,13-14,16H2,1-6H3;6-7,9,11-12H,1,8,10H2,2-5H3,(H,25,27);6-8,10,12H,1,9,11H2,2-5H3,(H,25,27);4H,3,5H2,1-2H3/t2*17-,18+;2*12-;4-/m00110/s1 |
| InChIKey | ACQNBTWDTJSNGC-CMKUDGAESA-N |
| XLogP | 26.40 |
| TPSA | 339.64 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 139 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2041.84 |
| LogP ≤ 5 | 26.40 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 29 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (2S)-butan-2-amine;tert-butyl (5R)-5-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R)-5-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of (2S)-butan-2-amine;tert-butyl (5R)-5-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R)-5-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 157072982) is (2S)-butan-2-amine;tert-butyl (5R)-5-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R)-5-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for (2S)-butan-2-amine;tert-butyl (5R)-5-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R)-5-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for (2S)-butan-2-amine;tert-butyl (5R)-5-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R)-5-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is C=CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCN(C(=O)OC(C)(C)C)[C@@H]2C.C=CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)C[C@@H](C)N(C(=O)OC(C)(C)C)C2.CC[C@H](C)CCCC(=O)Cc1sc2c(c1-c1nc3cnccc3s1)CCN(C(=O)OC(C)(C)C)[C@@H]2C.CC[C@H](C)CCCC(=O)Cc1sc2c(c1-c1nc3cnccc3s1)C[C@@H](C)N(C(=O)OC(C)(C)C)C2.CC[C@H](C)N.
What is the InChIKey of (2S)-butan-2-amine;tert-butyl (5R)-5-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R)-5-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is ACQNBTWDTJSNGC-CMKUDGAESA-N. The full InChI is InChI=1S/2C28H37N3O3S2.2C22H24N4O3S2.C4H11N/c1-7-17(2)9-8-10-19(32)15-23-24(26-30-21-16-29-13-11-22(21)36-26)20-12-14-31(18(3)25(20)35-23)27(33)34-28(4,5)6;1-7-17(2)9-8-10-19(32)14-23-25(26-30-21-15-29-12-11-22(21)36-26)20-13-18(3)31(16-24(20)35-23)27(33)34-28(4,5)6;1-6-16(27)25-20-17(19-24-14-11-23-9-7-15(14)30-19)13-8-10-26(12(2)18(13)31-20)21(28)29-22(3,4)5;1-6-17(27)25-20-18(19-24-14-10-23-8-7-15(14)30-19)13-9-12(2)26(11-16(13)31-20)21(28)29-22(3,4)5;1-3-4(2)5/h11,13,16-18H,7-10,12,14-15H2,1-6H3;11-12,15,17-18H,7-10,13-14,16H2,1-6H3;6-7,9,11-12H,1,8,10H2,2-5H3,(H,25,27);6-8,10,12H,1,9,11H2,2-5H3,(H,25,27);4H,3,5H2,1-2H3/t2*17-,18+;2*12-;4-/m00110/s1.
What are the key properties of (2S)-butan-2-amine;tert-butyl (5R)-5-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R)-5-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
(2S)-butan-2-amine;tert-butyl (5R)-5-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R)-5-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 2041.84 g/mol, XLogP of 26.40, 23 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-butan-2-amine;tert-butyl (5R)-5-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-[(6S)-6-methyl-2-oxooctyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (5R)-5-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7R)-7-methyl-2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 157072982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 157072982 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.