methyl 5-(5-chlorothiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoate

C26H23ClN2O5S2 — CID 70055239

About methyl 5-(5-chlorothiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoate

methyl 5-(5-chlorothiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoate (PubChem CID 70055239) has the molecular formula C26H23ClN2O5S2 and a molecular weight of 543.07 g/mol. Its IUPAC name is methyl 5-(5-chlorothiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoate.

Molecular Properties

• Compound Name: methyl 5-(5-chlorothiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoate
• PubChem CID: 70055239
• Molecular Formula: C26H23ClN2O5S2
• Molecular Weight: 543.07 g/mol
• Exact Mass: 542.07
• IUPAC Name: methyl 5-(5-chlorothiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoate
• SMILES: COC(=O)c1cc(-c2ccc(Cl)s2)cc(C)c1N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C26H23ClN2O5S2/c1-17-13-19(23-10-11-24(27)35-23)14-22(26(30)34-3)25(17)29(16-18-5-4-12-28-15-18)36(31,32)21-8-6-20(33-2)7-9-21/h4-15H,16H2,1-3H3
• InChIKey: VSIZWRZVQWCMRD-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 85.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.07
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-chlorothiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoate?

The IUPAC name of methyl 5-(5-chlorothiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoate (CID 70055239) is methyl 5-(5-chlorothiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoate.

What is the SMILES notation for methyl 5-(5-chlorothiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoate?

The canonical SMILES for methyl 5-(5-chlorothiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoate is COC(=O)c1cc(-c2ccc(Cl)s2)cc(C)c1N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1.

What is the InChIKey of methyl 5-(5-chlorothiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoate?

The InChIKey is VSIZWRZVQWCMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O5S2/c1-17-13-19(23-10-11-24(27)35-23)14-22(26(30)34-3)25(17)29(16-18-5-4-12-28-15-18)36(31,32)21-8-6-20(33-2)7-9-21/h4-15H,16H2,1-3H3.

What are the key properties of methyl 5-(5-chlorothiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoate?

methyl 5-(5-chlorothiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoate has a molecular weight of 543.07 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(5-chlorothiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoate is sourced from PubChem (CID 70055239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).