5-acetyl-4-(furan-2-yl)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1,4-dihydropyridine-3-carbonitrile

C19H22N2O7S — CID 13009474

IUPAC5-acetyl-4-(furan-2-yl)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C#N)C1c1ccco1
InChIInChI=1S/C19H22N2O7S/c1-8-13(9(2)23)14(11-4-3-5-27-11)10(6-20)18(21-8)29-19-17(26)16(25)15(24)12(7-22)28-19/h3-5,12,14-17,19,21-22,24-26H,7H2,1-2H3/t12-,14?,15-,16+,17-,19+/m1/s1
InChIKeyKBLRJRZSYQITIW-CVYCCGRWSA-N
MW422.46 g/mol
LogP0.10
Rot. Bonds5

About 5-acetyl-4-(furan-2-yl)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1,4-dihydropyridine-3-carbonitrile

5-acetyl-4-(furan-2-yl)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 13009474) has the molecular formula C19H22N2O7S and a molecular weight of 422.46 g/mol. Its IUPAC name is 5-acetyl-4-(furan-2-yl)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-(furan-2-yl)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1,4-dihydropyridine-3-carbonitrile
PubChem CID13009474
Molecular FormulaC19H22N2O7S
Molecular Weight422.46 g/mol
Exact Mass422.11
IUPAC Name5-acetyl-4-(furan-2-yl)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C#N)C1c1ccco1
InChIInChI=1S/C19H22N2O7S/c1-8-13(9(2)23)14(11-4-3-5-27-11)10(6-20)18(21-8)29-19-17(26)16(25)15(24)12(7-22)28-19/h3-5,12,14-17,19,21-22,24-26H,7H2,1-2H3/t12-,14?,15-,16+,17-,19+/m1/s1
InChIKeyKBLRJRZSYQITIW-CVYCCGRWSA-N
XLogP0.10
TPSA156.18 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 50.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(4S)-5-acetyl-2-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 51453906
(4R)-5-acetyl-4-(furan-2-yl)-6-methyl-2-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
CID 51411301
(4S)-5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 698512
5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 2853346
2-methoxyethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 3841151
ethyl 4-[[(4S)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate
CID 98174698
ethyl (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 1398322
5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 15327260
5-acetyl-4-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-3-carbonitrile
CID 10831964
5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 23804722
ethyl 2-[[(4R)-5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1134839
(4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 51398632

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-(furan-2-yl)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-4-(furan-2-yl)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1,4-dihydropyridine-3-carbonitrile (CID 13009474) is 5-acetyl-4-(furan-2-yl)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-(furan-2-yl)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-(furan-2-yl)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1,4-dihydropyridine-3-carbonitrile is CC(=O)C1=C(C)NC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C#N)C1c1ccco1.
What is the InChIKey of 5-acetyl-4-(furan-2-yl)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is KBLRJRZSYQITIW-CVYCCGRWSA-N. The full InChI is InChI=1S/C19H22N2O7S/c1-8-13(9(2)23)14(11-4-3-5-27-11)10(6-20)18(21-8)29-19-17(26)16(25)15(24)12(7-22)28-19/h3-5,12,14-17,19,21-22,24-26H,7H2,1-2H3/t12-,14?,15-,16+,17-,19+/m1/s1.
What are the key properties of 5-acetyl-4-(furan-2-yl)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1,4-dihydropyridine-3-carbonitrile?
5-acetyl-4-(furan-2-yl)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 422.46 g/mol, XLogP of 0.10, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-(furan-2-yl)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 13009474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).