N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-trimethoxy-N-(4-propan-2-ylphenyl)benzamide

C23H27NO6S — CID 27532616

About N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-trimethoxy-N-(4-propan-2-ylphenyl)benzamide

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-trimethoxy-N-(4-propan-2-ylphenyl)benzamide (PubChem CID 27532616) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-trimethoxy-N-(4-propan-2-ylphenyl)benzamide.

Molecular Properties

• Compound Name: N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-trimethoxy-N-(4-propan-2-ylphenyl)benzamide
• PubChem CID: 27532616
• Molecular Formula: C23H27NO6S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.16
• IUPAC Name: N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-trimethoxy-N-(4-propan-2-ylphenyl)benzamide
• SMILES: COc1cc(C(=O)N(c2ccc(C(C)C)cc2)[C@H]2C=CS(=O)(=O)C2)cc(OC)c1OC
• InChI: InChI=1S/C23H27NO6S/c1-15(2)16-6-8-18(9-7-16)24(19-10-11-31(26,27)14-19)23(25)17-12-20(28-3)22(30-5)21(13-17)29-4/h6-13,15,19H,14H2,1-5H3/t19-/m0/s1
• InChIKey: BEFVGZKHQIVMJP-IBGZPJMESA-N
• XLogP: 3.79
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-trimethoxy-N-(4-propan-2-ylphenyl)benzamide?

The IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-trimethoxy-N-(4-propan-2-ylphenyl)benzamide (CID 27532616) is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-trimethoxy-N-(4-propan-2-ylphenyl)benzamide.

What is the SMILES notation for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-trimethoxy-N-(4-propan-2-ylphenyl)benzamide?

The canonical SMILES for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-trimethoxy-N-(4-propan-2-ylphenyl)benzamide is COc1cc(C(=O)N(c2ccc(C(C)C)cc2)[C@H]2C=CS(=O)(=O)C2)cc(OC)c1OC.

What is the InChIKey of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-trimethoxy-N-(4-propan-2-ylphenyl)benzamide?

The InChIKey is BEFVGZKHQIVMJP-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27NO6S/c1-15(2)16-6-8-18(9-7-16)24(19-10-11-31(26,27)14-19)23(25)17-12-20(28-3)22(30-5)21(13-17)29-4/h6-13,15,19H,14H2,1-5H3/t19-/m0/s1.

What are the key properties of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-trimethoxy-N-(4-propan-2-ylphenyl)benzamide?

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-trimethoxy-N-(4-propan-2-ylphenyl)benzamide has a molecular weight of 445.54 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-trimethoxy-N-(4-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 27532616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).