tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine

C58H80N8O8S4 — CID 159130061

IUPACtert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine
SMILESC=CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC(CC)N(C(=O)OC(C)(C)C)C2CC.CCC1Cc2c(sc(NC(=O)CCNCCOC)c2-c2nc3ccccc3s2)C(CC)N1C(=O)OC(C)(C)C.COCCN
InChIInChI=1S/C29H40N4O4S2.C26H31N3O3S2.C3H9NO/c1-7-18-17-19-24(26-31-20-11-9-10-12-22(20)38-26)27(32-23(34)13-14-30-15-16-36-6)39-25(19)21(8-2)33(18)28(35)37-29(3,4)5;1-7-15-14-16-21(23-27-17-12-10-11-13-19(17)33-23)24(28-20(30)9-3)34-22(16)18(8-2)29(15)25(31)32-26(4,5)6;1-5-3-2-4/h9-12,18,21,30H,7-8,13-17H2,1-6H3,(H,32,34);9-13,15,18H,3,7-8,14H2,1-2,4-6H3,(H,28,30);2-4H2,1H3
InChIKeyKGTSMYWIQIQLEJ-UHFFFAOYSA-N
MW1145.59 g/mol
LogP13.38
Rot. Bonds17

About tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine

tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine (PubChem CID 159130061) has the molecular formula C58H80N8O8S4 and a molecular weight of 1145.59 g/mol. Its IUPAC name is tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine.

Molecular Properties

Compound Nametert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine
PubChem CID159130061
Molecular FormulaC58H80N8O8S4
Molecular Weight1145.59 g/mol
Exact Mass1144.50
IUPAC Nametert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine
SMILESC=CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC(CC)N(C(=O)OC(C)(C)C)C2CC.CCC1Cc2c(sc(NC(=O)CCNCCOC)c2-c2nc3ccccc3s2)C(CC)N1C(=O)OC(C)(C)C.COCCN
InChIInChI=1S/C29H40N4O4S2.C26H31N3O3S2.C3H9NO/c1-7-18-17-19-24(26-31-20-11-9-10-12-22(20)38-26)27(32-23(34)13-14-30-15-16-36-6)39-25(19)21(8-2)33(18)28(35)37-29(3,4)5;1-7-15-14-16-21(23-27-17-12-10-11-13-19(17)33-23)24(28-20(30)9-3)34-22(16)18(8-2)29(15)25(31)32-26(4,5)6;1-5-3-2-4/h9-12,18,21,30H,7-8,13-17H2,1-6H3,(H,32,34);9-13,15,18H,3,7-8,14H2,1-2,4-6H3,(H,28,30);2-4H2,1H3
InChIKeyKGTSMYWIQIQLEJ-UHFFFAOYSA-N
XLogP13.38
TPSA199.57 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.59
LogP ≤ 513.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine?
The IUPAC name of tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine (CID 159130061) is tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine.
What is the SMILES notation for tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine?
The canonical SMILES for tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine is C=CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC(CC)N(C(=O)OC(C)(C)C)C2CC.CCC1Cc2c(sc(NC(=O)CCNCCOC)c2-c2nc3ccccc3s2)C(CC)N1C(=O)OC(C)(C)C.COCCN.
What is the InChIKey of tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine?
The InChIKey is KGTSMYWIQIQLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O4S2.C26H31N3O3S2.C3H9NO/c1-7-18-17-19-24(26-31-20-11-9-10-12-22(20)38-26)27(32-23(34)13-14-30-15-16-36-6)39-25(19)21(8-2)33(18)28(35)37-29(3,4)5;1-7-15-14-16-21(23-27-17-12-10-11-13-19(17)33-23)24(28-20(30)9-3)34-22(16)18(8-2)29(15)25(31)32-26(4,5)6;1-5-3-2-4/h9-12,18,21,30H,7-8,13-17H2,1-6H3,(H,32,34);9-13,15,18H,3,7-8,14H2,1-2,4-6H3,(H,28,30);2-4H2,1H3.
What are the key properties of tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine?
tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine has a molecular weight of 1145.59 g/mol, XLogP of 13.38, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(1,3-benzothiazol-2-yl)-5,7-diethyl-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-methoxyethanamine is sourced from PubChem (CID 159130061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).