ethyl 6-methyl-2-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C32H33N3O4S2 — CID 3630152

About ethyl 6-methyl-2-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-methyl-2-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3630152) has the molecular formula C32H33N3O4S2 and a molecular weight of 587.77 g/mol. Its IUPAC name is ethyl 6-methyl-2-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-methyl-2-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3630152
• Molecular Formula: C32H33N3O4S2
• Molecular Weight: 587.77 g/mol
• Exact Mass: 587.19
• IUPAC Name: ethyl 6-methyl-2-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=S)NC(=O)c2cc(-c3cccc(OC(C)C)c3)nc3ccccc23)sc2c1CCC(C)C2
• InChI: InChI=1S/C32H33N3O4S2/c1-5-38-31(37)28-23-14-13-19(4)15-27(23)41-30(28)35-32(40)34-29(36)24-17-26(33-25-12-7-6-11-22(24)25)20-9-8-10-21(16-20)39-18(2)3/h6-12,16-19H,5,13-15H2,1-4H3,(H2,34,35,36,40)
• InChIKey: WGANKTQYNPIRIN-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.77
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 6-methyl-2-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3630152) is ethyl 6-methyl-2-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 6-methyl-2-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 6-methyl-2-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC(=O)c2cc(-c3cccc(OC(C)C)c3)nc3ccccc23)sc2c1CCC(C)C2.

What is the InChIKey of ethyl 6-methyl-2-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is WGANKTQYNPIRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O4S2/c1-5-38-31(37)28-23-14-13-19(4)15-27(23)41-30(28)35-32(40)34-29(36)24-17-26(33-25-12-7-6-11-22(24)25)20-9-8-10-21(16-20)39-18(2)3/h6-12,16-19H,5,13-15H2,1-4H3,(H2,34,35,36,40).

What are the key properties of ethyl 6-methyl-2-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 6-methyl-2-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 587.77 g/mol, XLogP of 7.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-methyl-2-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3630152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).