ethyl (4S)-5-cyano-2-methyl-6-[(5-oxo-1,2-dihydropyrazol-3-yl)methylsulfanyl]-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate

C18H18N4O3S2 — CID 7072290

IUPACethyl (4S)-5-cyano-2-methyl-6-[(5-oxo-1,2-dihydropyrazol-3-yl)methylsulfanyl]-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1C(C)=NC(SCc2cc(=O)[nH][nH]2)=C(C#N)[C@H]1c1cccs1
InChIInChI=1S/C18H18N4O3S2/c1-3-25-18(24)15-10(2)20-17(27-9-11-7-14(23)22-21-11)12(8-19)16(15)13-5-4-6-26-13/h4-7,15-16H,3,9H2,1-2H3,(H2,21,22,23)/t15?,16-/m0/s1
InChIKeyZTARWFDZIIJOSM-LYKKTTPLSA-N
MW402.50 g/mol
LogP3.17
Rot. Bonds6

About ethyl (4S)-5-cyano-2-methyl-6-[(5-oxo-1,2-dihydropyrazol-3-yl)methylsulfanyl]-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate

ethyl (4S)-5-cyano-2-methyl-6-[(5-oxo-1,2-dihydropyrazol-3-yl)methylsulfanyl]-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate (PubChem CID 7072290) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is ethyl (4S)-5-cyano-2-methyl-6-[(5-oxo-1,2-dihydropyrazol-3-yl)methylsulfanyl]-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-5-cyano-2-methyl-6-[(5-oxo-1,2-dihydropyrazol-3-yl)methylsulfanyl]-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate
PubChem CID7072290
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Nameethyl (4S)-5-cyano-2-methyl-6-[(5-oxo-1,2-dihydropyrazol-3-yl)methylsulfanyl]-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1C(C)=NC(SCc2cc(=O)[nH][nH]2)=C(C#N)[C@H]1c1cccs1
InChIInChI=1S/C18H18N4O3S2/c1-3-25-18(24)15-10(2)20-17(27-9-11-7-14(23)22-21-11)12(8-19)16(15)13-5-4-6-26-13/h4-7,15-16H,3,9H2,1-2H3,(H2,21,22,23)/t15?,16-/m0/s1
InChIKeyZTARWFDZIIJOSM-LYKKTTPLSA-N
XLogP3.17
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (4S)-5-cyano-2-methyl-6-[(5-oxo-1,2-dihydropyrazol-3-yl)methylsulfanyl]-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-cyano-2-methyl-6-prop-2-ynylsulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate
CID 78444362
ethyl (3R,4R)-6-benzylsulfanyl-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 7768481
(4S)-3-acetyl-2-methyl-6-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile
CID 7458835
2-[[(4S)-5-cyano-2-methyl-3-(phenylcarbamoyl)-4-thiophen-2-yl-3,4-dihydropyridin-6-yl]sulfanyl]acetic acid
CID 7109388
(4R)-6-[(4-chlorophenyl)methylsulfanyl]-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxamide
CID 6998231
ethyl 3,6-dimethyl-4-thiophen-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 91149563
ethyl (2R,3R,4R)-6-[(4-chlorophenyl)methylsulfanyl]-5-cyano-2-hydroxy-2-methyl-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 6548628
ethyl (4S,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6971718
ethyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6971721
ethyl (4S)-4-(3-chlorophenyl)-5-cyano-2-methyl-6-sulfanyl-3,4-dihydropyridine-3-carboxylate
CID 7736585
2-ethylsulfanylethyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7168309
ethyl (4R)-5-cyano-6-[(4-fluorophenyl)methylsulfanyl]-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 1005371

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-5-cyano-2-methyl-6-[(5-oxo-1,2-dihydropyrazol-3-yl)methylsulfanyl]-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl (4S)-5-cyano-2-methyl-6-[(5-oxo-1,2-dihydropyrazol-3-yl)methylsulfanyl]-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate (CID 7072290) is ethyl (4S)-5-cyano-2-methyl-6-[(5-oxo-1,2-dihydropyrazol-3-yl)methylsulfanyl]-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl (4S)-5-cyano-2-methyl-6-[(5-oxo-1,2-dihydropyrazol-3-yl)methylsulfanyl]-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl (4S)-5-cyano-2-methyl-6-[(5-oxo-1,2-dihydropyrazol-3-yl)methylsulfanyl]-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate is CCOC(=O)C1C(C)=NC(SCc2cc(=O)[nH][nH]2)=C(C#N)[C@H]1c1cccs1.
What is the InChIKey of ethyl (4S)-5-cyano-2-methyl-6-[(5-oxo-1,2-dihydropyrazol-3-yl)methylsulfanyl]-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate?
The InChIKey is ZTARWFDZIIJOSM-LYKKTTPLSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-3-25-18(24)15-10(2)20-17(27-9-11-7-14(23)22-21-11)12(8-19)16(15)13-5-4-6-26-13/h4-7,15-16H,3,9H2,1-2H3,(H2,21,22,23)/t15?,16-/m0/s1.
What are the key properties of ethyl (4S)-5-cyano-2-methyl-6-[(5-oxo-1,2-dihydropyrazol-3-yl)methylsulfanyl]-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate?
ethyl (4S)-5-cyano-2-methyl-6-[(5-oxo-1,2-dihydropyrazol-3-yl)methylsulfanyl]-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-5-cyano-2-methyl-6-[(5-oxo-1,2-dihydropyrazol-3-yl)methylsulfanyl]-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 7072290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).