3-amino-N-(2-chloro-5-nitrophenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

C23H25ClN4O3S — CID 23916988

About 3-amino-N-(2-chloro-5-nitrophenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

3-amino-N-(2-chloro-5-nitrophenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 23916988) has the molecular formula C23H25ClN4O3S and a molecular weight of 473.00 g/mol. Its IUPAC name is 3-amino-N-(2-chloro-5-nitrophenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-(2-chloro-5-nitrophenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
• PubChem CID: 23916988
• Molecular Formula: C23H25ClN4O3S
• Molecular Weight: 473.00 g/mol
• Exact Mass: 472.13
• IUPAC Name: 3-amino-N-(2-chloro-5-nitrophenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
• SMILES: CCC(C)(C)C1CCc2nc3sc(C(=O)Nc4cc([N+](=O)[O-])ccc4Cl)c(N)c3cc2C1
• InChI: InChI=1S/C23H25ClN4O3S/c1-4-23(2,3)13-5-8-17-12(9-13)10-15-19(25)20(32-22(15)27-17)21(29)26-18-11-14(28(30)31)6-7-16(18)24/h6-7,10-11,13H,4-5,8-9,25H2,1-3H3,(H,26,29)
• InChIKey: GBYNEFVNOOCLOR-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 111.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.00
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-chloro-5-nitrophenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

The IUPAC name of 3-amino-N-(2-chloro-5-nitrophenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 23916988) is 3-amino-N-(2-chloro-5-nitrophenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

What is the SMILES notation for 3-amino-N-(2-chloro-5-nitrophenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

The canonical SMILES for 3-amino-N-(2-chloro-5-nitrophenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is CCC(C)(C)C1CCc2nc3sc(C(=O)Nc4cc([N+](=O)[O-])ccc4Cl)c(N)c3cc2C1.

What is the InChIKey of 3-amino-N-(2-chloro-5-nitrophenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

The InChIKey is GBYNEFVNOOCLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S/c1-4-23(2,3)13-5-8-17-12(9-13)10-15-19(25)20(32-22(15)27-17)21(29)26-18-11-14(28(30)31)6-7-16(18)24/h6-7,10-11,13H,4-5,8-9,25H2,1-3H3,(H,26,29).

What are the key properties of 3-amino-N-(2-chloro-5-nitrophenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

3-amino-N-(2-chloro-5-nitrophenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 473.00 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-(2-chloro-5-nitrophenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 23916988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).