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

C26H27N3O6S2 — CID 121042632

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

methyl N-[6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (PubChem CID 121042632) has the molecular formula C26H27N3O6S2 and a molecular weight of 541.65 g/mol. Its IUPAC name is methyl N-[6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
• PubChem CID: 121042632
• Molecular Formula: C26H27N3O6S2
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.13
• IUPAC Name: methyl N-[6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
• SMILES: COC(=O)NC(=O)c1c(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)sc2c1CCC(C)C2
• InChI: InChI=1S/C26H27N3O6S2/c1-15-7-10-19(11-8-15)37(33,34)29-18-6-4-5-17(14-18)23(30)27-25-22(24(31)28-26(32)35-3)20-12-9-16(2)13-21(20)36-25/h4-8,10-11,14,16,29H,9,12-13H2,1-3H3,(H,27,30)(H,28,31,32)
• InChIKey: JIJYUYKCTWKBRF-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 130.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl N-[6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (CID 121042632) is methyl N-[6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.

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

The canonical SMILES for methyl N-[6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is COC(=O)NC(=O)c1c(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)sc2c1CCC(C)C2.

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

The InChIKey is JIJYUYKCTWKBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S2/c1-15-7-10-19(11-8-15)37(33,34)29-18-6-4-5-17(14-18)23(30)27-25-22(24(31)28-26(32)35-3)20-12-9-16(2)13-21(20)36-25/h4-8,10-11,14,16,29H,9,12-13H2,1-3H3,(H,27,30)(H,28,31,32).

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

methyl N-[6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate has a molecular weight of 541.65 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[6-methyl-2-[[3-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is sourced from PubChem (CID 121042632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).