6-tert-butyl-N-ethyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H30N2O2S — CID 2898947

About 6-tert-butyl-N-ethyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-tert-butyl-N-ethyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2898947) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is 6-tert-butyl-N-ethyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-N-ethyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 2898947
• Molecular Formula: C23H30N2O2S
• Molecular Weight: 398.57 g/mol
• Exact Mass: 398.20
• IUPAC Name: 6-tert-butyl-N-ethyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCNC(=O)c1c(NC(=O)c2ccccc2C)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C23H30N2O2S/c1-6-24-21(27)19-17-12-11-15(23(3,4)5)13-18(17)28-22(19)25-20(26)16-10-8-7-9-14(16)2/h7-10,15H,6,11-13H2,1-5H3,(H,24,27)(H,25,26)
• InChIKey: WIMOFXBGTPLINM-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.57
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 6-tert-butyl-N-ethyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2898947) is 6-tert-butyl-N-ethyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 6-tert-butyl-N-ethyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCNC(=O)c1c(NC(=O)c2ccccc2C)sc2c1CCC(C(C)(C)C)C2.

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

The InChIKey is WIMOFXBGTPLINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-6-24-21(27)19-17-12-11-15(23(3,4)5)13-18(17)28-22(19)25-20(26)16-10-8-7-9-14(16)2/h7-10,15H,6,11-13H2,1-5H3,(H,24,27)(H,25,26).

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

6-tert-butyl-N-ethyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 398.57 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-N-ethyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2898947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).