(4S)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-(2-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C21H20N4O2S — CID 1087895

IUPAC(4S)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-(2-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCOc1ccccc1[C@H]1C(C#N)=C(N)Oc2n[nH]c(-c3cc(C)sc3C)c21
InChIInChI=1S/C21H20N4O2S/c1-4-26-16-8-6-5-7-13(16)17-15(10-22)20(23)27-21-18(17)19(24-25-21)14-9-11(2)28-12(14)3/h5-9,17H,4,23H2,1-3H3,(H,24,25)/t17-/m0/s1
InChIKeyNNFTUCSNNMBEOL-KRWDZBQOSA-N
MW392.48 g/mol
LogP4.37
Rot. Bonds4

About (4S)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-(2-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-(2-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1087895) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is (4S)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-(2-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-(2-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1087895
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name(4S)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-(2-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCOc1ccccc1[C@H]1C(C#N)=C(N)Oc2n[nH]c(-c3cc(C)sc3C)c21
InChIInChI=1S/C21H20N4O2S/c1-4-26-16-8-6-5-7-13(16)17-15(10-22)20(23)27-21-18(17)19(24-25-21)14-9-11(2)28-12(14)3/h5-9,17H,4,23H2,1-3H3,(H,24,25)/t17-/m0/s1
InChIKeyNNFTUCSNNMBEOL-KRWDZBQOSA-N
XLogP4.37
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-(2-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1087894
6-amino-4-(2-ethoxyphenyl)-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3602260
(4R)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-(1H-indol-3-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1213891
(4S)-6-amino-4-(2-ethoxyphenyl)-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 710347
(4R)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-(5-methylthiophen-2-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1087906
(4R)-6-amino-3-(2,4-diethoxyphenyl)-4-(2-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1044722
(4R)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-thiophen-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1297459
(4S)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-thiophen-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1297462
6-amino-4-(2-butoxyphenyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2961940
6-amino-3-(4-butoxyphenyl)-4-(2-propoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3966594
6-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 19582399
(4R)-6-amino-4-(2,3-diethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 930940

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-(2-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-(2-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1087895) is (4S)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-(2-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-(2-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-(2-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CCOc1ccccc1[C@H]1C(C#N)=C(N)Oc2n[nH]c(-c3cc(C)sc3C)c21.
What is the InChIKey of (4S)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-(2-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is NNFTUCSNNMBEOL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-4-26-16-8-6-5-7-13(16)17-15(10-22)20(23)27-21-18(17)19(24-25-21)14-9-11(2)28-12(14)3/h5-9,17H,4,23H2,1-3H3,(H,24,25)/t17-/m0/s1.
What are the key properties of (4S)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-(2-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-(2-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 392.48 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-3-(2,5-dimethylthiophen-3-yl)-4-(2-ethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1087895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).