ethyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C34H34N2O5S2 — CID 18909904

About ethyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18909904) has the molecular formula C34H34N2O5S2 and a molecular weight of 614.79 g/mol. Its IUPAC name is ethyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18909904
• Molecular Formula: C34H34N2O5S2
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.19
• IUPAC Name: ethyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc(OC)cc3)c2)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C34H34N2O5S2/c1-4-41-34(39)30-28-18-15-24(22-9-6-5-7-10-22)19-29(28)43-33(30)36-31(37)21(2)42-27-12-8-11-25(20-27)35-32(38)23-13-16-26(40-3)17-14-23/h5-14,16-17,20-21,24H,4,15,18-19H2,1-3H3,(H,35,38)(H,36,37)
• InChIKey: CSETWAXTFWMJMF-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18909904) is ethyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc(OC)cc3)c2)sc2c1CCC(c1ccccc1)C2.

What is the InChIKey of ethyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is CSETWAXTFWMJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O5S2/c1-4-41-34(39)30-28-18-15-24(22-9-6-5-7-10-22)19-29(28)43-33(30)36-31(37)21(2)42-27-12-8-11-25(20-27)35-32(38)23-13-16-26(40-3)17-14-23/h5-14,16-17,20-21,24H,4,15,18-19H2,1-3H3,(H,35,38)(H,36,37).

What are the key properties of ethyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 614.79 g/mol, XLogP of 7.58, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18909904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).