ethyl N-[2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate

C27H29N3O7S2 — CID 121045520

About ethyl N-[2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate

ethyl N-[2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (PubChem CID 121045520) has the molecular formula C27H29N3O7S2 and a molecular weight of 571.68 g/mol. Its IUPAC name is ethyl N-[2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
• PubChem CID: 121045520
• Molecular Formula: C27H29N3O7S2
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.14
• IUPAC Name: ethyl N-[2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
• SMILES: CCOC(=O)NC(=O)c1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)sc2c1CCC(C)C2
• InChI: InChI=1S/C27H29N3O7S2/c1-4-37-27(33)29-25(32)23-21-14-5-16(2)15-22(21)38-26(23)28-24(31)17-6-8-18(9-7-17)30-39(34,35)20-12-10-19(36-3)11-13-20/h6-13,16,30H,4-5,14-15H2,1-3H3,(H,28,31)(H,29,32,33)
• InChIKey: DZLPLAMMHGUJDZ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 139.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?

The IUPAC name of ethyl N-[2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (CID 121045520) is ethyl N-[2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.

What is the SMILES notation for ethyl N-[2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?

The canonical SMILES for ethyl N-[2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)sc2c1CCC(C)C2.

What is the InChIKey of ethyl N-[2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?

The InChIKey is DZLPLAMMHGUJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O7S2/c1-4-37-27(33)29-25(32)23-21-14-5-16(2)15-22(21)38-26(23)28-24(31)17-6-8-18(9-7-17)30-39(34,35)20-12-10-19(36-3)11-13-20/h6-13,16,30H,4-5,14-15H2,1-3H3,(H,28,31)(H,29,32,33).

What are the key properties of ethyl N-[2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?

ethyl N-[2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate has a molecular weight of 571.68 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is sourced from PubChem (CID 121045520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).