(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

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).