2-amino-4-(4-hydroxy-3-methoxyphenyl)-4,5-dihydrothiochromeno[4,3-b]pyran-3-carbonitrile

C20H16N2O3S — CID 6483349

IUPAC2-amino-4-(4-hydroxy-3-methoxyphenyl)-4,5-dihydrothiochromeno[4,3-b]pyran-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)OC3=C2CSc2ccccc23)ccc1O
InChIInChI=1S/C20H16N2O3S/c1-24-16-8-11(6-7-15(16)23)18-13(9-21)20(22)25-19-12-4-2-3-5-17(12)26-10-14(18)19/h2-8,18,23H,10,22H2,1H3
InChIKeyVOFSESAGVNHABU-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.73
Rot. Bonds2

About 2-amino-4-(4-hydroxy-3-methoxyphenyl)-4,5-dihydrothiochromeno[4,3-b]pyran-3-carbonitrile

2-amino-4-(4-hydroxy-3-methoxyphenyl)-4,5-dihydrothiochromeno[4,3-b]pyran-3-carbonitrile (PubChem CID 6483349) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-amino-4-(4-hydroxy-3-methoxyphenyl)-4,5-dihydrothiochromeno[4,3-b]pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-hydroxy-3-methoxyphenyl)-4,5-dihydrothiochromeno[4,3-b]pyran-3-carbonitrile
PubChem CID6483349
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Name2-amino-4-(4-hydroxy-3-methoxyphenyl)-4,5-dihydrothiochromeno[4,3-b]pyran-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)OC3=C2CSc2ccccc23)ccc1O
InChIInChI=1S/C20H16N2O3S/c1-24-16-8-11(6-7-15(16)23)18-13(9-21)20(22)25-19-12-4-2-3-5-17(12)26-10-14(18)19/h2-8,18,23H,10,22H2,1H3
InChIKeyVOFSESAGVNHABU-UHFFFAOYSA-N
XLogP3.73
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 909759
2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2813770
methyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyran-3-carboxylate
CID 829231
methyl (7S)-5-amino-6-cyano-7-(4-hydroxy-3-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate
CID 7596270
(4R)-6-amino-3-(2,4-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1212906
(4S)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7555617
2-amino-4-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
CID 5242125
(4R)-6-amino-4-(4-hydroxy-3-methoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1087860
ethyl 6-amino-5-cyano-4-(4-methoxy-3-phenylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392426
6-amino-3-(furan-2-yl)-4-(4-hydroxy-3-methoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 4775944
(4S)-6-amino-4-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1398676
(4R)-6-amino-3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 9497177

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-hydroxy-3-methoxyphenyl)-4,5-dihydrothiochromeno[4,3-b]pyran-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-hydroxy-3-methoxyphenyl)-4,5-dihydrothiochromeno[4,3-b]pyran-3-carbonitrile (CID 6483349) is 2-amino-4-(4-hydroxy-3-methoxyphenyl)-4,5-dihydrothiochromeno[4,3-b]pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-hydroxy-3-methoxyphenyl)-4,5-dihydrothiochromeno[4,3-b]pyran-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-hydroxy-3-methoxyphenyl)-4,5-dihydrothiochromeno[4,3-b]pyran-3-carbonitrile is COc1cc(C2C(C#N)=C(N)OC3=C2CSc2ccccc23)ccc1O.
What is the InChIKey of 2-amino-4-(4-hydroxy-3-methoxyphenyl)-4,5-dihydrothiochromeno[4,3-b]pyran-3-carbonitrile?
The InChIKey is VOFSESAGVNHABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S/c1-24-16-8-11(6-7-15(16)23)18-13(9-21)20(22)25-19-12-4-2-3-5-17(12)26-10-14(18)19/h2-8,18,23H,10,22H2,1H3.
What are the key properties of 2-amino-4-(4-hydroxy-3-methoxyphenyl)-4,5-dihydrothiochromeno[4,3-b]pyran-3-carbonitrile?
2-amino-4-(4-hydroxy-3-methoxyphenyl)-4,5-dihydrothiochromeno[4,3-b]pyran-3-carbonitrile has a molecular weight of 364.43 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-hydroxy-3-methoxyphenyl)-4,5-dihydrothiochromeno[4,3-b]pyran-3-carbonitrile is sourced from PubChem (CID 6483349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).