methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(furan-2-ylmethylamino)-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-(furan-2-ylmethylamino)-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-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126328175) has the molecular formula C23H21Cl2N3O6S and a molecular weight of 538.41 g/mol. Its IUPAC name is methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(furan-2-ylmethylamino)-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-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126328175
Molecular Formula	C23H21Cl2N3O6S
Molecular Weight	538.41 g/mol
Exact Mass	537.05
IUPAC Name	methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	CCOc1c(Cl)cc([C@H]2C(C#N)=C(SCC(=O)NCc3ccco3)NC(=O)[C@H]2C(=O)OC)cc1Cl
InChI	InChI=1S/C23H21Cl2N3O6S/c1-3-33-20-15(24)7-12(8-16(20)25)18-14(9-26)22(28-21(30)19(18)23(31)32-2)35-11-17(29)27-10-13-5-4-6-34-13/h4-8,18-19H,3,10-11H2,1-2H3,(H,27,29)(H,28,30)/t18-,19-/m0/s1
InChIKey	IPLXLYXPACNXME-OALUTQOASA-N
XLogP	3.77
TPSA	130.66 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.41
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(furan-2-ylmethylamino)-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-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126328175) is methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(furan-2-ylmethylamino)-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-(furan-2-ylmethylamino)-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-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1c(Cl)cc([C@H]2C(C#N)=C(SCC(=O)NCc3ccco3)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-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The InChIKey is IPLXLYXPACNXME-OALUTQOASA-N. The full InChI is InChI=1S/C23H21Cl2N3O6S/c1-3-33-20-15(24)7-12(8-16(20)25)18-14(9-26)22(28-21(30)19(18)23(31)32-2)35-11-17(29)27-10-13-5-4-6-34-13/h4-8,18-19H,3,10-11H2,1-2H3,(H,27,29)(H,28,30)/t18-,19-/m0/s1.

What are the key properties of methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(furan-2-ylmethylamino)-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-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 538.41 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126328175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).