(4S)-2-amino-4-(5-methylfuran-2-yl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile

C18H12N2O3S — CID 95401683

IUPAC(4S)-2-amino-4-(5-methylfuran-2-yl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
SMILESCc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)sc2ccccc32)o1
InChIInChI=1S/C18H12N2O3S/c1-9-6-7-12(22-9)14-11(8-19)17(20)23-16-10-4-2-3-5-13(10)24-18(21)15(14)16/h2-7,14H,20H2,1H3/t14-/m1/s1
InChIKeySFVXYFPOILDKQZ-CQSZACIVSA-N
MW336.37 g/mol
LogP3.38
Rot. Bonds1

About (4S)-2-amino-4-(5-methylfuran-2-yl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile

(4S)-2-amino-4-(5-methylfuran-2-yl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile (PubChem CID 95401683) has the molecular formula C18H12N2O3S and a molecular weight of 336.37 g/mol. Its IUPAC name is (4S)-2-amino-4-(5-methylfuran-2-yl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(5-methylfuran-2-yl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
PubChem CID95401683
Molecular FormulaC18H12N2O3S
Molecular Weight336.37 g/mol
Exact Mass336.06
IUPAC Name(4S)-2-amino-4-(5-methylfuran-2-yl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
SMILESCc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)sc2ccccc32)o1
InChIInChI=1S/C18H12N2O3S/c1-9-6-7-12(22-9)14-11(8-19)17(20)23-16-10-4-2-3-5-13(10)24-18(21)15(14)16/h2-7,14H,20H2,1H3/t14-/m1/s1
InChIKeySFVXYFPOILDKQZ-CQSZACIVSA-N
XLogP3.38
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-5-oxo-4-phenyl-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 4915894
2-amino-4-(2-methoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 4920915
(4S)-2-amino-4-(2-bromo-5-methoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 42587988
2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 5295204
(4R)-2-amino-6-methyl-4-(2-methyl-1-benzothiophen-3-yl)-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 7347521
2-amino-6-methyl-4-(2-methyl-1-benzothiophen-3-yl)-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 5301845
2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2855827
(4S)-2-amino-4-thiophen-2-yl-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 876921
2-amino-4-[4-(dimethylamino)phenyl]-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 3153376
ethyl (4R)-2-amino-4-(4-chlorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate
CID 7311021
(4S)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 27518134
(4S)-2-amino-4-(3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 765603

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(5-methylfuran-2-yl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(5-methylfuran-2-yl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile (CID 95401683) is (4S)-2-amino-4-(5-methylfuran-2-yl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(5-methylfuran-2-yl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(5-methylfuran-2-yl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile is Cc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)sc2ccccc32)o1.
What is the InChIKey of (4S)-2-amino-4-(5-methylfuran-2-yl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile?
The InChIKey is SFVXYFPOILDKQZ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H12N2O3S/c1-9-6-7-12(22-9)14-11(8-19)17(20)23-16-10-4-2-3-5-13(10)24-18(21)15(14)16/h2-7,14H,20H2,1H3/t14-/m1/s1.
What are the key properties of (4S)-2-amino-4-(5-methylfuran-2-yl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile?
(4S)-2-amino-4-(5-methylfuran-2-yl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile has a molecular weight of 336.37 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(5-methylfuran-2-yl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile is sourced from PubChem (CID 95401683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).