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

C31H34N4O2S2 — CID 23888923

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

3-amino-6-tert-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 23888923) has the molecular formula C31H34N4O2S2 and a molecular weight of 558.77 g/mol. Its IUPAC name is 3-amino-6-tert-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-tert-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
• PubChem CID: 23888923
• Molecular Formula: C31H34N4O2S2
• Molecular Weight: 558.77 g/mol
• Exact Mass: 558.21
• IUPAC Name: 3-amino-6-tert-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
• SMILES: CC(C)(C)C1CCc2nc3sc(C(=O)Nc4sc5c(c4C(N)=O)CCC(c4ccccc4)C5)c(N)c3cc2C1
• InChI: InChI=1S/C31H34N4O2S2/c1-31(2,3)19-10-12-22-18(13-19)14-21-25(32)26(39-29(21)34-22)28(37)35-30-24(27(33)36)20-11-9-17(15-23(20)38-30)16-7-5-4-6-8-16/h4-8,14,17,19H,9-13,15,32H2,1-3H3,(H2,33,36)(H,35,37)
• InChIKey: NWOSUYWVMISJRW-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-6-tert-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

The IUPAC name of 3-amino-6-tert-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 23888923) is 3-amino-6-tert-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

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

The canonical SMILES for 3-amino-6-tert-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is CC(C)(C)C1CCc2nc3sc(C(=O)Nc4sc5c(c4C(N)=O)CCC(c4ccccc4)C5)c(N)c3cc2C1.

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

The InChIKey is NWOSUYWVMISJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2S2/c1-31(2,3)19-10-12-22-18(13-19)14-21-25(32)26(39-29(21)34-22)28(37)35-30-24(27(33)36)20-11-9-17(15-23(20)38-30)16-7-5-4-6-8-16/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-6-tert-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

3-amino-6-tert-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-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-6-tert-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 23888923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).