[1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate

C32H32N2O6S — CID 23831925

About [1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate

[1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (PubChem CID 23831925) has the molecular formula C32H32N2O6S and a molecular weight of 572.68 g/mol. Its IUPAC name is [1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: [1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
• PubChem CID: 23831925
• Molecular Formula: C32H32N2O6S
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.20
• IUPAC Name: [1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)OC(=O)c2c(-c3ccccc3)c3ccccc3c(=O)n2C)sc2c1CCCCC2
• InChI: InChI=1S/C32H32N2O6S/c1-4-39-31(37)26-23-17-9-6-10-18-24(23)41-29(26)33-28(35)19(2)40-32(38)27-25(20-13-7-5-8-14-20)21-15-11-12-16-22(21)30(36)34(27)3/h5,7-8,11-16,19H,4,6,9-10,17-18H2,1-3H3,(H,33,35)
• InChIKey: CBMVCKMNBLPBNU-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 103.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?

The IUPAC name of [1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (CID 23831925) is [1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.

What is the SMILES notation for [1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?

The canonical SMILES for [1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)OC(=O)c2c(-c3ccccc3)c3ccccc3c(=O)n2C)sc2c1CCCCC2.

What is the InChIKey of [1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?

The InChIKey is CBMVCKMNBLPBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O6S/c1-4-39-31(37)26-23-17-9-6-10-18-24(23)41-29(26)33-28(35)19(2)40-32(38)27-25(20-13-7-5-8-14-20)21-15-11-12-16-22(21)30(36)34(27)3/h5,7-8,11-16,19H,4,6,9-10,17-18H2,1-3H3,(H,33,35).

What are the key properties of [1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?

[1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate has a molecular weight of 572.68 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 23831925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).