6-tert-butyl-2-[(3-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H30N2O3S — CID 22776365

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

6-tert-butyl-2-[(3-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 22776365) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 6-tert-butyl-2-[(3-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[(3-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 22776365
• Molecular Formula: C23H30N2O3S
• Molecular Weight: 414.57 g/mol
• Exact Mass: 414.20
• IUPAC Name: 6-tert-butyl-2-[(3-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)Oc1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCC(C(C)(C)C)C3)c1
• InChI: InChI=1S/C23H30N2O3S/c1-13(2)28-16-8-6-7-14(11-16)21(27)25-22-19(20(24)26)17-10-9-15(23(3,4)5)12-18(17)29-22/h6-8,11,13,15H,9-10,12H2,1-5H3,(H2,24,26)(H,25,27)
• InChIKey: HZKRAKPZNPQXTR-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 81.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.57
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6-tert-butyl-2-[(3-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 22776365) is 6-tert-butyl-2-[(3-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 6-tert-butyl-2-[(3-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)Oc1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCC(C(C)(C)C)C3)c1.

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

The InChIKey is HZKRAKPZNPQXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-13(2)28-16-8-6-7-14(11-16)21(27)25-22-19(20(24)26)17-10-9-15(23(3,4)5)12-18(17)29-22/h6-8,11,13,15H,9-10,12H2,1-5H3,(H2,24,26)(H,25,27).

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

6-tert-butyl-2-[(3-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 414.57 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[(3-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 22776365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).