methyl 2-[[(4S)-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate

C22H21N3O4S — CID 1378259

IUPACmethyl 2-[[(4S)-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C#N)[C@@H](c2ccc(C)o2)C(C(=O)Nc2ccccc2)=C(C)N1
InChIInChI=1S/C22H21N3O4S/c1-13-9-10-17(29-13)20-16(11-23)22(30-12-18(26)28-3)24-14(2)19(20)21(27)25-15-7-5-4-6-8-15/h4-10,20,24H,12H2,1-3H3,(H,25,27)/t20-/m0/s1
InChIKeyHKWFLXYBLAMVIZ-FQEVSTJZSA-N
MW423.49 g/mol
LogP3.83
Rot. Bonds6

About methyl 2-[[(4S)-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate

methyl 2-[[(4S)-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate (PubChem CID 1378259) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is methyl 2-[[(4S)-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[(4S)-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
PubChem CID1378259
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Namemethyl 2-[[(4S)-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C#N)[C@@H](c2ccc(C)o2)C(C(=O)Nc2ccccc2)=C(C)N1
InChIInChI=1S/C22H21N3O4S/c1-13-9-10-17(29-13)20-16(11-23)22(30-12-18(26)28-3)24-14(2)19(20)21(27)25-15-7-5-4-6-8-15/h4-10,20,24H,12H2,1-3H3,(H,25,27)/t20-/m0/s1
InChIKeyHKWFLXYBLAMVIZ-FQEVSTJZSA-N
XLogP3.83
TPSA104.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 2835613
ethyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1121521
methyl 2-[[5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 3142415
(4R)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide
CID 1394910
6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide
CID 5128951
5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-6-propylsulfanyl-1,4-dihydropyridine-3-carboxamide
CID 4094278
5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 2853346
ethyl 2-[[(4R)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1121543
benzyl 2-[[(4S)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1121539
6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide
CID 3325724
2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
CID 5040965
(4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 51418827

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4S)-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[(4S)-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate (CID 1378259) is methyl 2-[[(4S)-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[(4S)-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[(4S)-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate is COC(=O)CSC1=C(C#N)[C@@H](c2ccc(C)o2)C(C(=O)Nc2ccccc2)=C(C)N1.
What is the InChIKey of methyl 2-[[(4S)-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
The InChIKey is HKWFLXYBLAMVIZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-13-9-10-17(29-13)20-16(11-23)22(30-12-18(26)28-3)24-14(2)19(20)21(27)25-15-7-5-4-6-8-15/h4-10,20,24H,12H2,1-3H3,(H,25,27)/t20-/m0/s1.
What are the key properties of methyl 2-[[(4S)-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
methyl 2-[[(4S)-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate has a molecular weight of 423.49 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4S)-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 1378259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).