3-amino-6-methyl-N-[4-(4-nitrophenyl)sulfanylphenyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

C25H22N4O3S2 — CID 23774821

About 3-amino-6-methyl-N-[4-(4-nitrophenyl)sulfanylphenyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

3-amino-6-methyl-N-[4-(4-nitrophenyl)sulfanylphenyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 23774821) has the molecular formula C25H22N4O3S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 3-amino-6-methyl-N-[4-(4-nitrophenyl)sulfanylphenyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-methyl-N-[4-(4-nitrophenyl)sulfanylphenyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
• PubChem CID: 23774821
• Molecular Formula: C25H22N4O3S2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.11
• IUPAC Name: 3-amino-6-methyl-N-[4-(4-nitrophenyl)sulfanylphenyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
• SMILES: CC1CCc2nc3sc(C(=O)Nc4ccc(Sc5ccc([N+](=O)[O-])cc5)cc4)c(N)c3cc2C1
• InChI: InChI=1S/C25H22N4O3S2/c1-14-2-11-21-15(12-14)13-20-22(26)23(34-25(20)28-21)24(30)27-16-3-7-18(8-4-16)33-19-9-5-17(6-10-19)29(31)32/h3-10,13-14H,2,11-12,26H2,1H3,(H,27,30)
• InChIKey: ZPBXXKVGRPCZGR-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 111.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-6-methyl-N-[4-(4-nitrophenyl)sulfanylphenyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

The IUPAC name of 3-amino-6-methyl-N-[4-(4-nitrophenyl)sulfanylphenyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 23774821) is 3-amino-6-methyl-N-[4-(4-nitrophenyl)sulfanylphenyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

What is the SMILES notation for 3-amino-6-methyl-N-[4-(4-nitrophenyl)sulfanylphenyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

The canonical SMILES for 3-amino-6-methyl-N-[4-(4-nitrophenyl)sulfanylphenyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is CC1CCc2nc3sc(C(=O)Nc4ccc(Sc5ccc([N+](=O)[O-])cc5)cc4)c(N)c3cc2C1.

What is the InChIKey of 3-amino-6-methyl-N-[4-(4-nitrophenyl)sulfanylphenyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

The InChIKey is ZPBXXKVGRPCZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S2/c1-14-2-11-21-15(12-14)13-20-22(26)23(34-25(20)28-21)24(30)27-16-3-7-18(8-4-16)33-19-9-5-17(6-10-19)29(31)32/h3-10,13-14H,2,11-12,26H2,1H3,(H,27,30).

What are the key properties of 3-amino-6-methyl-N-[4-(4-nitrophenyl)sulfanylphenyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

3-amino-6-methyl-N-[4-(4-nitrophenyl)sulfanylphenyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-methyl-N-[4-(4-nitrophenyl)sulfanylphenyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 23774821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).