N-[(6S)-6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide

C24H29ClN2O3S — CID 1337096

About N-[(6S)-6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide

N-[(6S)-6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide (PubChem CID 1337096) has the molecular formula C24H29ClN2O3S and a molecular weight of 461.03 g/mol. Its IUPAC name is N-[(6S)-6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide.

Molecular Properties

• Compound Name: N-[(6S)-6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide
• PubChem CID: 1337096
• Molecular Formula: C24H29ClN2O3S
• Molecular Weight: 461.03 g/mol
• Exact Mass: 460.16
• IUPAC Name: N-[(6S)-6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccc(Cl)c3)c2C(=O)N2CCOCC2)C1
• InChI: InChI=1S/C24H29ClN2O3S/c1-24(2,3)16-7-8-18-19(14-16)31-22(20(18)23(29)27-9-11-30-12-10-27)26-21(28)15-5-4-6-17(25)13-15/h4-6,13,16H,7-12,14H2,1-3H3,(H,26,28)/t16-/m0/s1
• InChIKey: KEGGTZSKMOPDBE-INIZCTEOSA-N
• XLogP: 5.28
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.03
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide?

The IUPAC name of N-[(6S)-6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide (CID 1337096) is N-[(6S)-6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide.

What is the SMILES notation for N-[(6S)-6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide?

The canonical SMILES for N-[(6S)-6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide is CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccc(Cl)c3)c2C(=O)N2CCOCC2)C1.

What is the InChIKey of N-[(6S)-6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide?

The InChIKey is KEGGTZSKMOPDBE-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29ClN2O3S/c1-24(2,3)16-7-8-18-19(14-16)31-22(20(18)23(29)27-9-11-30-12-10-27)26-21(28)15-5-4-6-17(25)13-15/h4-6,13,16H,7-12,14H2,1-3H3,(H,26,28)/t16-/m0/s1.

What are the key properties of N-[(6S)-6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide?

N-[(6S)-6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide has a molecular weight of 461.03 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chlorobenzamide is sourced from PubChem (CID 1337096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).