ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-propyl-1,4-dihydropyridine-3-carboxylate

C27H28ClN3O3S — CID 28558592

About ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-propyl-1,4-dihydropyridine-3-carboxylate

ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-propyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 28558592) has the molecular formula C27H28ClN3O3S and a molecular weight of 510.06 g/mol. Its IUPAC name is ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-propyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-propyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 28558592
• Molecular Formula: C27H28ClN3O3S
• Molecular Weight: 510.06 g/mol
• Exact Mass: 509.15
• IUPAC Name: ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-propyl-1,4-dihydropyridine-3-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2ccccc2C)N1
• InChI: InChI=1S/C27H28ClN3O3S/c1-4-10-22-25(27(33)34-5-2)24(18-12-7-8-13-20(18)28)19(15-29)26(31-22)35-16-23(32)30-21-14-9-6-11-17(21)3/h6-9,11-14,24,31H,4-5,10,16H2,1-3H3,(H,30,32)/t24-/m1/s1
• InChIKey: ISEMLSMTBOUGAK-XMMPIXPASA-N
• XLogP: 6.06
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.06
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-propyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-propyl-1,4-dihydropyridine-3-carboxylate (CID 28558592) is ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-propyl-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-propyl-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-propyl-1,4-dihydropyridine-3-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2ccccc2Cl)C(C#N)=C(SCC(=O)Nc2ccccc2C)N1.

What is the InChIKey of ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-propyl-1,4-dihydropyridine-3-carboxylate?

The InChIKey is ISEMLSMTBOUGAK-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28ClN3O3S/c1-4-10-22-25(27(33)34-5-2)24(18-12-7-8-13-20(18)28)19(15-29)26(31-22)35-16-23(32)30-21-14-9-6-11-17(21)3/h6-9,11-14,24,31H,4-5,10,16H2,1-3H3,(H,30,32)/t24-/m1/s1.

What are the key properties of ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-propyl-1,4-dihydropyridine-3-carboxylate?

ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-propyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 510.06 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-propyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 28558592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).