3-(5-acetylthiophen-2-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid

C28H31NO6S2 — CID 167065462

About 3-(5-acetylthiophen-2-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid

3-(5-acetylthiophen-2-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid (PubChem CID 167065462) has the molecular formula C28H31NO6S2 and a molecular weight of 541.69 g/mol. Its IUPAC name is 3-(5-acetylthiophen-2-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-(5-acetylthiophen-2-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid
• PubChem CID: 167065462
• Molecular Formula: C28H31NO6S2
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.16
• IUPAC Name: 3-(5-acetylthiophen-2-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid
• SMILES: CCC1CN(Cc2cc(C(c3ccc(C(C)=O)s3)C(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1
• InChI: InChI=1S/C28H31NO6S2/c1-5-22-16-29(37(33,34)26-9-7-6-8-23(26)35-22)15-21-14-20(11-10-17(21)2)27(18(3)28(31)32)25-13-12-24(36-25)19(4)30/h6-14,18,22,27H,5,15-16H2,1-4H3,(H,31,32)
• InChIKey: SXWNSUAILRJZLR-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(5-acetylthiophen-2-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid?

The IUPAC name of 3-(5-acetylthiophen-2-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid (CID 167065462) is 3-(5-acetylthiophen-2-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid.

What is the SMILES notation for 3-(5-acetylthiophen-2-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid?

The canonical SMILES for 3-(5-acetylthiophen-2-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid is CCC1CN(Cc2cc(C(c3ccc(C(C)=O)s3)C(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1.

What is the InChIKey of 3-(5-acetylthiophen-2-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid?

The InChIKey is SXWNSUAILRJZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6S2/c1-5-22-16-29(37(33,34)26-9-7-6-8-23(26)35-22)15-21-14-20(11-10-17(21)2)27(18(3)28(31)32)25-13-12-24(36-25)19(4)30/h6-14,18,22,27H,5,15-16H2,1-4H3,(H,31,32).

What are the key properties of 3-(5-acetylthiophen-2-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid?

3-(5-acetylthiophen-2-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid has a molecular weight of 541.69 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-acetylthiophen-2-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 167065462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).