propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C27H27N3O3S2 — CID 23832662

About propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate

propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 23832662) has the molecular formula C27H27N3O3S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
• PubChem CID: 23832662
• Molecular Formula: C27H27N3O3S2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.15
• IUPAC Name: propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
• SMILES: Cc1ccc(-c2csc(NC(=O)c3sc4nc5c(cc4c3N)CCCC5)c2C(=O)OC(C)C)cc1
• InChI: InChI=1S/C27H27N3O3S2/c1-14(2)33-27(32)21-19(16-10-8-15(3)9-11-16)13-34-26(21)30-24(31)23-22(28)18-12-17-6-4-5-7-20(17)29-25(18)35-23/h8-14H,4-7,28H2,1-3H3,(H,30,31)
• InChIKey: OAMXVTTUGNNKIX-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The IUPAC name of propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 23832662) is propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

What is the SMILES notation for propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The canonical SMILES for propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate is Cc1ccc(-c2csc(NC(=O)c3sc4nc5c(cc4c3N)CCCC5)c2C(=O)OC(C)C)cc1.

What is the InChIKey of propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The InChIKey is OAMXVTTUGNNKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S2/c1-14(2)33-27(32)21-19(16-10-8-15(3)9-11-16)13-34-26(21)30-24(31)23-22(28)18-12-17-6-4-5-7-20(17)29-25(18)35-23/h8-14H,4-7,28H2,1-3H3,(H,30,31).

What are the key properties of propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 505.67 g/mol, XLogP of 6.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 23832662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).