N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C45H56N8O6S4 — CID 158597948

About N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 158597948) has the molecular formula C45H56N8O6S4 and a molecular weight of 933.26 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 158597948
• Molecular Formula: C45H56N8O6S4
• Molecular Weight: 933.26 g/mol
• Exact Mass: 932.32
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OC(C)(C)C)C2.COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
• InChI: InChI=1S/C25H32N4O4S2.C20H24N4O2S2/c1-25(2,3)33-24(31)29-13-10-16-19(15-29)35-23(28-20(30)9-11-26-12-14-32-4)21(16)22-27-17-7-5-6-8-18(17)34-22;1-26-11-10-21-9-7-17(25)24-20-18(13-6-8-22-12-16(13)28-20)19-23-14-4-2-3-5-15(14)27-19/h5-8,26H,9-15H2,1-4H3,(H,28,30);2-5,21-22H,6-12H2,1H3,(H,24,25)
• InChIKey: HVGPYZXYFFXMQE-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 168.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.26
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 158597948) is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OC(C)(C)C)C2.COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is HVGPYZXYFFXMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S2.C20H24N4O2S2/c1-25(2,3)33-24(31)29-13-10-16-19(15-29)35-23(28-20(30)9-11-26-12-14-32-4)21(16)22-27-17-7-5-6-8-18(17)34-22;1-26-11-10-21-9-7-17(25)24-20-18(13-6-8-22-12-16(13)28-20)19-23-14-4-2-3-5-15(14)27-19/h5-8,26H,9-15H2,1-4H3,(H,28,30);2-5,21-22H,6-12H2,1H3,(H,24,25).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 933.26 g/mol, XLogP of 8.12, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;tert-butyl 3-(1,3-benzothiazol-2-yl)-2-[3-(2-methoxyethylamino)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 158597948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).