6-tert-butyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C29H28N2O4S — CID 3950752

About 6-tert-butyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-tert-butyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3950752) has the molecular formula C29H28N2O4S and a molecular weight of 500.62 g/mol. Its IUPAC name is 6-tert-butyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 3950752
• Molecular Formula: C29H28N2O4S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.18
• IUPAC Name: 6-tert-butyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)c3ccc(-c4cc5ccccc5oc4=O)cc3)c2C(N)=O)C1
• InChI: InChI=1S/C29H28N2O4S/c1-29(2,3)19-12-13-20-23(15-19)36-27(24(20)25(30)32)31-26(33)17-10-8-16(9-11-17)21-14-18-6-4-5-7-22(18)35-28(21)34/h4-11,14,19H,12-13,15H2,1-3H3,(H2,30,32)(H,31,33)
• InChIKey: KAADLSWAWJDLKM-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 102.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 6-tert-butyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3950752) is 6-tert-butyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 6-tert-butyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 6-tert-butyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=O)c3ccc(-c4cc5ccccc5oc4=O)cc3)c2C(N)=O)C1.

What is the InChIKey of 6-tert-butyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is KAADLSWAWJDLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4S/c1-29(2,3)19-12-13-20-23(15-19)36-27(24(20)25(30)32)31-26(33)17-10-8-16(9-11-17)21-14-18-6-4-5-7-22(18)35-28(21)34/h4-11,14,19H,12-13,15H2,1-3H3,(H2,30,32)(H,31,33).

What are the key properties of 6-tert-butyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

6-tert-butyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 500.62 g/mol, XLogP of 6.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3950752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).