6-(2-amino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide

C21H18ClN5O2S — CID 3142412

IUPAC6-(2-amino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccncc2)C(C#N)=C(SCC(N)=O)N1
InChIInChI=1S/C21H18ClN5O2S/c1-12-18(20(29)27-15-4-2-14(22)3-5-15)19(13-6-8-25-9-7-13)16(10-23)21(26-12)30-11-17(24)28/h2-9,19,26H,11H2,1H3,(H2,24,28)(H,27,29)
InChIKeyRLKMXNTUYNCPPO-UHFFFAOYSA-N
MW439.93 g/mol
LogP3.29
Rot. Bonds6

About 6-(2-amino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide

6-(2-amino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide (PubChem CID 3142412) has the molecular formula C21H18ClN5O2S and a molecular weight of 439.93 g/mol. Its IUPAC name is 6-(2-amino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name6-(2-amino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
PubChem CID3142412
Molecular FormulaC21H18ClN5O2S
Molecular Weight439.93 g/mol
Exact Mass439.09
IUPAC Name6-(2-amino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccncc2)C(C#N)=C(SCC(N)=O)N1
InChIInChI=1S/C21H18ClN5O2S/c1-12-18(20(29)27-15-4-2-14(22)3-5-15)19(13-6-8-25-9-7-13)16(10-23)21(26-12)30-11-17(24)28/h2-9,19,26H,11H2,1H3,(H2,24,28)(H,27,29)
InChIKeyRLKMXNTUYNCPPO-UHFFFAOYSA-N
XLogP3.29
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.93
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 6-(2-amino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide (CID 3142412) is 6-(2-amino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 6-(2-amino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 6-(2-amino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccncc2)C(C#N)=C(SCC(N)=O)N1.
What is the InChIKey of 6-(2-amino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is RLKMXNTUYNCPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2S/c1-12-18(20(29)27-15-4-2-14(22)3-5-15)19(13-6-8-25-9-7-13)16(10-23)21(26-12)30-11-17(24)28/h2-9,19,26H,11H2,1H3,(H2,24,28)(H,27,29).
What are the key properties of 6-(2-amino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide?
6-(2-amino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 439.93 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-2-oxoethyl)sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 3142412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).