6-amino-4-[4-[(4-chlorophenyl)sulfanylmethyl]-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C20H17ClN4OS2 — CID 3310519

IUPAC6-amino-4-[4-[(4-chlorophenyl)sulfanylmethyl]-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1C(c1cc(CSc3ccc(Cl)cc3)c(C)s1)C(C#N)=C(N)O2
InChIInChI=1S/C20H17ClN4OS2/c1-10-17-18(15(8-22)19(23)26-20(17)25-24-10)16-7-12(11(2)28-16)9-27-14-5-3-13(21)4-6-14/h3-7,18H,9,23H2,1-2H3,(H,24,25)
InChIKeyUDQNWXKYQOCJIB-UHFFFAOYSA-N
MW428.97 g/mol
LogP5.25
Rot. Bonds4

About 6-amino-4-[4-[(4-chlorophenyl)sulfanylmethyl]-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-4-[4-[(4-chlorophenyl)sulfanylmethyl]-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 3310519) has the molecular formula C20H17ClN4OS2 and a molecular weight of 428.97 g/mol. Its IUPAC name is 6-amino-4-[4-[(4-chlorophenyl)sulfanylmethyl]-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-[4-[(4-chlorophenyl)sulfanylmethyl]-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID3310519
Molecular FormulaC20H17ClN4OS2
Molecular Weight428.97 g/mol
Exact Mass428.05
IUPAC Name6-amino-4-[4-[(4-chlorophenyl)sulfanylmethyl]-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1C(c1cc(CSc3ccc(Cl)cc3)c(C)s1)C(C#N)=C(N)O2
InChIInChI=1S/C20H17ClN4OS2/c1-10-17-18(15(8-22)19(23)26-20(17)25-24-10)16-7-12(11(2)28-16)9-27-14-5-3-13(21)4-6-14/h3-7,18H,9,23H2,1-2H3,(H,24,25)
InChIKeyUDQNWXKYQOCJIB-UHFFFAOYSA-N
XLogP5.25
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.97
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-4-[4-(benzimidazol-1-ylmethyl)-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 5301114
6-amino-4-(4-bromo-5-ethylthiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2859479
6-amino-4-(4-bromothiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2832262
(4S)-6-amino-4-(4-bromothiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 728013
(4S)-6-amino-3-[(4-methylphenyl)sulfanylmethyl]-4-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1417980
(4R)-6-amino-4-(3,4-difluorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1086257
(4S)-6-amino-4-[3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2200685
(4S)-6-amino-3-methyl-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 677573
(4S)-6-amino-3-methyl-4-(2,3,5,6-tetramethylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 6940547
(4R)-6-amino-4-(2-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1301995
(4S)-6-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126148063
(4R)-6-amino-4-(3,5-dichloro-2-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 854124

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[4-[(4-chlorophenyl)sulfanylmethyl]-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-[4-[(4-chlorophenyl)sulfanylmethyl]-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 3310519) is 6-amino-4-[4-[(4-chlorophenyl)sulfanylmethyl]-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-[4-[(4-chlorophenyl)sulfanylmethyl]-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-[4-[(4-chlorophenyl)sulfanylmethyl]-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1[nH]nc2c1C(c1cc(CSc3ccc(Cl)cc3)c(C)s1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-4-[4-[(4-chlorophenyl)sulfanylmethyl]-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is UDQNWXKYQOCJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS2/c1-10-17-18(15(8-22)19(23)26-20(17)25-24-10)16-7-12(11(2)28-16)9-27-14-5-3-13(21)4-6-14/h3-7,18H,9,23H2,1-2H3,(H,24,25).
What are the key properties of 6-amino-4-[4-[(4-chlorophenyl)sulfanylmethyl]-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-[4-[(4-chlorophenyl)sulfanylmethyl]-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 428.97 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[4-[(4-chlorophenyl)sulfanylmethyl]-5-methylthiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 3310519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).