2-amino-5-oxo-4-phenyl-4H-thiochromeno[4,3-b]pyran-3-carbonitrile

C19H12N2O2S — CID 4915894

IUPAC2-amino-5-oxo-4-phenyl-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1ccccc1
InChIInChI=1S/C19H12N2O2S/c20-10-13-15(11-6-2-1-3-7-11)16-17(23-18(13)21)12-8-4-5-9-14(12)24-19(16)22/h1-9,15H,21H2
InChIKeySBUUBQBLDUKLQY-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.48
Rot. Bonds1

About 2-amino-5-oxo-4-phenyl-4H-thiochromeno[4,3-b]pyran-3-carbonitrile

2-amino-5-oxo-4-phenyl-4H-thiochromeno[4,3-b]pyran-3-carbonitrile (PubChem CID 4915894) has the molecular formula C19H12N2O2S and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-amino-5-oxo-4-phenyl-4H-thiochromeno[4,3-b]pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-oxo-4-phenyl-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
PubChem CID4915894
Molecular FormulaC19H12N2O2S
Molecular Weight332.38 g/mol
Exact Mass332.06
IUPAC Name2-amino-5-oxo-4-phenyl-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1ccccc1
InChIInChI=1S/C19H12N2O2S/c20-10-13-15(11-6-2-1-3-7-11)16-17(23-18(13)21)12-8-4-5-9-14(12)24-19(16)22/h1-9,15H,21H2
InChIKeySBUUBQBLDUKLQY-UHFFFAOYSA-N
XLogP3.48
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 5295204
(4S)-2-amino-4-(5-methylfuran-2-yl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 95401683
2-amino-4-(2-methoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 4920915
2-amino-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815057
(4S)-2-amino-4-(2-bromo-5-methoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 42587988
(4R)-2-amino-4-(3-phenoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 2348106
2-amino-4-[4-(dimethylamino)phenyl]-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 3153376
(4S)-2-amino-4-thiophen-2-yl-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 876921
ethyl (4R)-2-amino-4-(4-chlorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate
CID 7311021
2-amino-6-methyl-4-(2-methyl-1-benzothiophen-3-yl)-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 5301845
(4R)-2-amino-6-methyl-4-(2-methyl-1-benzothiophen-3-yl)-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 7347521
(4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680068

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-oxo-4-phenyl-4H-thiochromeno[4,3-b]pyran-3-carbonitrile?
The IUPAC name of 2-amino-5-oxo-4-phenyl-4H-thiochromeno[4,3-b]pyran-3-carbonitrile (CID 4915894) is 2-amino-5-oxo-4-phenyl-4H-thiochromeno[4,3-b]pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-5-oxo-4-phenyl-4H-thiochromeno[4,3-b]pyran-3-carbonitrile?
The canonical SMILES for 2-amino-5-oxo-4-phenyl-4H-thiochromeno[4,3-b]pyran-3-carbonitrile is N#CC1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1ccccc1.
What is the InChIKey of 2-amino-5-oxo-4-phenyl-4H-thiochromeno[4,3-b]pyran-3-carbonitrile?
The InChIKey is SBUUBQBLDUKLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O2S/c20-10-13-15(11-6-2-1-3-7-11)16-17(23-18(13)21)12-8-4-5-9-14(12)24-19(16)22/h1-9,15H,21H2.
What are the key properties of 2-amino-5-oxo-4-phenyl-4H-thiochromeno[4,3-b]pyran-3-carbonitrile?
2-amino-5-oxo-4-phenyl-4H-thiochromeno[4,3-b]pyran-3-carbonitrile has a molecular weight of 332.38 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-oxo-4-phenyl-4H-thiochromeno[4,3-b]pyran-3-carbonitrile is sourced from PubChem (CID 4915894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).