ethyl 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate

C28H24ClN3O5S — CID 4286201

About ethyl 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate

ethyl 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 4286201) has the molecular formula C28H24ClN3O5S and a molecular weight of 550.04 g/mol. Its IUPAC name is ethyl 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 4286201
• Molecular Formula: C28H24ClN3O5S
• Molecular Weight: 550.04 g/mol
• Exact Mass: 549.11
• IUPAC Name: ethyl 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2cc(Cl)ccc2OC)=C(C#N)C1c1ccco1
• InChI: InChI=1S/C28H24ClN3O5S/c1-3-36-28(34)25-24(22-10-7-13-37-22)19(15-30)27(32-26(25)17-8-5-4-6-9-17)38-16-23(33)31-20-14-18(29)11-12-21(20)35-2/h4-14,24,32H,3,16H2,1-2H3,(H,31,33)
• InChIKey: QBYFOESLMIIIGQ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 113.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.04
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of ethyl 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate (CID 4286201) is ethyl 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for ethyl 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2cc(Cl)ccc2OC)=C(C#N)C1c1ccco1.

What is the InChIKey of ethyl 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate?

The InChIKey is QBYFOESLMIIIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O5S/c1-3-36-28(34)25-24(22-10-7-13-37-22)19(15-30)27(32-26(25)17-8-5-4-6-9-17)38-16-23(33)31-20-14-18(29)11-12-21(20)35-2/h4-14,24,32H,3,16H2,1-2H3,(H,31,33).

What are the key properties of ethyl 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate?

ethyl 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 550.04 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 4286201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).