(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

C19H19N5O2S2 — CID 2200685

IUPAC(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
SMILESCOc1ccc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1CSC1=NCCS1
InChIInChI=1S/C19H19N5O2S2/c1-10-15-16(13(8-20)17(21)26-18(15)24-23-10)11-3-4-14(25-2)12(7-11)9-28-19-22-5-6-27-19/h3-4,7,16H,5-6,9,21H2,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeyNNKMHOLZIBZBPD-INIZCTEOSA-N
MW413.53 g/mol
LogP3.28
Rot. Bonds4

About (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

(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 (PubChem CID 2200685) has the molecular formula C19H19N5O2S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2200685
Molecular FormulaC19H19N5O2S2
Molecular Weight413.53 g/mol
Exact Mass413.10
IUPAC Name(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
SMILESCOc1ccc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1CSC1=NCCS1
InChIInChI=1S/C19H19N5O2S2/c1-10-15-16(13(8-20)17(21)26-18(15)24-23-10)11-3-4-14(25-2)12(7-11)9-28-19-22-5-6-27-19/h3-4,7,16H,5-6,9,21H2,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeyNNKMHOLZIBZBPD-INIZCTEOSA-N
XLogP3.28
TPSA109.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1CSC1=NCCS1.
What is the InChIKey of (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?
The InChIKey is NNKMHOLZIBZBPD-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19N5O2S2/c1-10-15-16(13(8-20)17(21)26-18(15)24-23-10)11-3-4-14(25-2)12(7-11)9-28-19-22-5-6-27-19/h3-4,7,16H,5-6,9,21H2,1-2H3,(H,23,24)/t16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 413.53 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2200685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).