methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

About methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126340163) has the molecular formula C27H28ClN3O5S and a molecular weight of 542.06 g/mol. Its IUPAC name is methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126340163
Molecular Formula	C27H28ClN3O5S
Molecular Weight	542.06 g/mol
Exact Mass	541.14
IUPAC Name	methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	CCOc1ccc([C@H]2C(C#N)=C(SCC(=O)Nc3c(C)cccc3CC)NC(=O)[C@@H]2C(=O)OC)cc1Cl
InChI	InChI=1S/C27H28ClN3O5S/c1-5-16-9-7-8-15(3)24(16)30-21(32)14-37-26-18(13-29)22(23(25(33)31-26)27(34)35-4)17-10-11-20(36-6-2)19(28)12-17/h7-12,22-23H,5-6,14H2,1-4H3,(H,30,32)(H,31,33)/t22-,23+/m0/s1
InChIKey	KVHXNQVVNAGPNN-XZOQPEGZSA-N
XLogP	4.72
TPSA	117.52 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.06
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126340163) is methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

What is the SMILES notation for methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The canonical SMILES for methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1ccc([C@H]2C(C#N)=C(SCC(=O)Nc3c(C)cccc3CC)NC(=O)[C@@H]2C(=O)OC)cc1Cl.

What is the InChIKey of methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The InChIKey is KVHXNQVVNAGPNN-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H28ClN3O5S/c1-5-16-9-7-8-15(3)24(16)30-21(32)14-37-26-18(13-29)22(23(25(33)31-26)27(34)35-4)17-10-11-20(36-6-2)19(28)12-17/h7-12,22-23H,5-6,14H2,1-4H3,(H,30,32)(H,31,33)/t22-,23+/m0/s1.

What are the key properties of methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 542.06 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4S)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126340163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).