3-amino-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

C31H34N4O2S2 — CID 23944847

About 3-amino-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

3-amino-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 23944847) has the molecular formula C31H34N4O2S2 and a molecular weight of 558.77 g/mol. Its IUPAC name is 3-amino-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
• PubChem CID: 23944847
• Molecular Formula: C31H34N4O2S2
• Molecular Weight: 558.77 g/mol
• Exact Mass: 558.21
• IUPAC Name: 3-amino-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)c3sc4nc5c(cc4c3N)CC(c3ccccc3)CC5)c2C(N)=O)C1
• InChI: InChI=1S/C31H34N4O2S2/c1-31(2,3)19-10-11-20-23(15-19)38-30(24(20)27(33)36)35-28(37)26-25(32)21-14-18-13-17(16-7-5-4-6-8-16)9-12-22(18)34-29(21)39-26/h4-8,14,17,19H,9-13,15,32H2,1-3H3,(H2,33,36)(H,35,37)
• InChIKey: ZALAVTXYRKHSSV-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 111.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.77
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

The IUPAC name of 3-amino-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 23944847) is 3-amino-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

What is the SMILES notation for 3-amino-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

The canonical SMILES for 3-amino-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=O)c3sc4nc5c(cc4c3N)CC(c3ccccc3)CC5)c2C(N)=O)C1.

What is the InChIKey of 3-amino-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

The InChIKey is ZALAVTXYRKHSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2S2/c1-31(2,3)19-10-11-20-23(15-19)38-30(24(20)27(33)36)35-28(37)26-25(32)21-14-18-13-17(16-7-5-4-6-8-16)9-12-22(18)34-29(21)39-26/h4-8,14,17,19H,9-13,15,32H2,1-3H3,(H2,33,36)(H,35,37).

What are the key properties of 3-amino-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

3-amino-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 558.77 g/mol, XLogP of 6.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 23944847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).