methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

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

methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126324728) has the molecular formula C22H25Cl2N3O5S and a molecular weight of 514.43 g/mol. Its IUPAC name is methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126324728
Molecular Formula	C22H25Cl2N3O5S
Molecular Weight	514.43 g/mol
Exact Mass	513.09
IUPAC Name	methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	CCOc1c(Cl)cc([C@H]2C(C#N)=C(SCC(=O)N(CC)CC)NC(=O)[C@H]2C(=O)OC)cc1Cl
InChI	InChI=1S/C22H25Cl2N3O5S/c1-5-27(6-2)16(28)11-33-21-13(10-25)17(18(20(29)26-21)22(30)31-4)12-8-14(23)19(32-7-3)15(24)9-12/h8-9,17-18H,5-7,11H2,1-4H3,(H,26,29)/t17-,18-/m0/s1
InChIKey	WYWZFVMYXVMKOU-ROUUACIJSA-N
XLogP	3.73
TPSA	108.73 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.43
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
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 (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126324728) is methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1c(Cl)cc([C@H]2C(C#N)=C(SCC(=O)N(CC)CC)NC(=O)[C@H]2C(=O)OC)cc1Cl.

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

The InChIKey is WYWZFVMYXVMKOU-ROUUACIJSA-N. The full InChI is InChI=1S/C22H25Cl2N3O5S/c1-5-27(6-2)16(28)11-33-21-13(10-25)17(18(20(29)26-21)22(30)31-4)12-8-14(23)19(32-7-3)15(24)9-12/h8-9,17-18H,5-7,11H2,1-4H3,(H,26,29)/t17-,18-/m0/s1.

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

methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 514.43 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126324728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).