2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide

C18H20N2O4S3 — CID 53122117

About 2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide

2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 53122117) has the molecular formula C18H20N2O4S3 and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide
• PubChem CID: 53122117
• Molecular Formula: C18H20N2O4S3
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.06
• IUPAC Name: 2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide
• SMILES: CC(CS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2)C(=O)NCc1cccs1
• InChI: InChI=1S/C18H20N2O4S3/c1-12(18(22)19-10-13-3-2-7-25-13)11-27(23,24)14-4-5-16-15(9-14)20-17(21)6-8-26-16/h2-5,7,9,12H,6,8,10-11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: SUDCTMWDJILJCZ-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide?

The IUPAC name of 2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide (CID 53122117) is 2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide.

What is the SMILES notation for 2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide?

The canonical SMILES for 2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide is CC(CS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2)C(=O)NCc1cccs1.

What is the InChIKey of 2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide?

The InChIKey is SUDCTMWDJILJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S3/c1-12(18(22)19-10-13-3-2-7-25-13)11-27(23,24)14-4-5-16-15(9-14)20-17(21)6-8-26-16/h2-5,7,9,12H,6,8,10-11H2,1H3,(H,19,22)(H,20,21).

What are the key properties of 2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide?

2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 424.57 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 53122117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).