N-(4-ethoxyphenyl)-2-[(3R)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

C24H29N3O6S2 — CID 95074414

About N-(4-ethoxyphenyl)-2-[(3R)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

N-(4-ethoxyphenyl)-2-[(3R)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (PubChem CID 95074414) has the molecular formula C24H29N3O6S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(3R)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[(3R)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
• PubChem CID: 95074414
• Molecular Formula: C24H29N3O6S2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.15
• IUPAC Name: N-(4-ethoxyphenyl)-2-[(3R)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
• SMILES: CCOc1ccc(NC(=O)CN2C(=O)[C@@H](C)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1
• InChI: InChI=1S/C24H29N3O6S2/c1-3-33-19-6-4-18(5-7-19)25-23(28)15-27-21-14-20(35(30,31)26-10-12-32-13-11-26)8-9-22(21)34-16-17(2)24(27)29/h4-9,14,17H,3,10-13,15-16H2,1-2H3,(H,25,28)/t17-/m0/s1
• InChIKey: XBKMPKBUDOSTBH-KRWDZBQOSA-N
• XLogP: 2.82
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[(3R)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[(3R)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (CID 95074414) is N-(4-ethoxyphenyl)-2-[(3R)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

What is the SMILES notation for N-(4-ethoxyphenyl)-2-[(3R)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?

The canonical SMILES for N-(4-ethoxyphenyl)-2-[(3R)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is CCOc1ccc(NC(=O)CN2C(=O)[C@@H](C)CSc3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1.

What is the InChIKey of N-(4-ethoxyphenyl)-2-[(3R)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?

The InChIKey is XBKMPKBUDOSTBH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29N3O6S2/c1-3-33-19-6-4-18(5-7-19)25-23(28)15-27-21-14-20(35(30,31)26-10-12-32-13-11-26)8-9-22(21)34-16-17(2)24(27)29/h4-9,14,17H,3,10-13,15-16H2,1-2H3,(H,25,28)/t17-/m0/s1.

What are the key properties of N-(4-ethoxyphenyl)-2-[(3R)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?

N-(4-ethoxyphenyl)-2-[(3R)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide has a molecular weight of 519.65 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[(3R)-3-methyl-7-morpholin-4-ylsulfonyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 95074414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).