methyl 2-[[6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate

C27H29N3O4S — CID 4662437

About methyl 2-[[6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate

methyl 2-[[6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate (PubChem CID 4662437) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is methyl 2-[[6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
• PubChem CID: 4662437
• Molecular Formula: C27H29N3O4S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.19
• IUPAC Name: methyl 2-[[6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C27H29N3O4S/c1-27(2,3)17-9-10-19-21(15-17)35-25(30-23(31)16-11-13-28-14-12-16)22(19)24(32)29-20-8-6-5-7-18(20)26(33)34-4/h5-8,11-14,17H,9-10,15H2,1-4H3,(H,29,32)(H,30,31)
• InChIKey: ODISALJSTGVXAI-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?

The IUPAC name of methyl 2-[[6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate (CID 4662437) is methyl 2-[[6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?

The canonical SMILES for methyl 2-[[6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCC(C(C)(C)C)C2.

What is the InChIKey of methyl 2-[[6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?

The InChIKey is ODISALJSTGVXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-27(2,3)17-9-10-19-21(15-17)35-25(30-23(31)16-11-13-28-14-12-16)22(19)24(32)29-20-8-6-5-7-18(20)26(33)34-4/h5-8,11-14,17H,9-10,15H2,1-4H3,(H,29,32)(H,30,31).

What are the key properties of methyl 2-[[6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?

methyl 2-[[6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate has a molecular weight of 491.61 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate is sourced from PubChem (CID 4662437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).