(4S)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile

C18H13N3O2S — CID 27518134

IUPAC(4S)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
SMILESCc1ccsc1[C@H]1C(C#N)=C(N)Oc2c1c(=O)[nH]c1ccccc21
InChIInChI=1S/C18H13N3O2S/c1-9-6-7-24-16(9)13-11(8-19)17(20)23-15-10-4-2-3-5-12(10)21-18(22)14(13)15/h2-7,13H,20H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyUVSHJMQLNIEFTD-ZDUSSCGKSA-N
MW335.39 g/mol
LogP3.12
Rot. Bonds1

About (4S)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile

(4S)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile (PubChem CID 27518134) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is (4S)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
PubChem CID27518134
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name(4S)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
SMILESCc1ccsc1[C@H]1C(C#N)=C(N)Oc2c1c(=O)[nH]c1ccccc21
InChIInChI=1S/C18H13N3O2S/c1-9-6-7-24-16(9)13-11(8-19)17(20)23-15-10-4-2-3-5-12(10)21-18(22)14(13)15/h2-7,13H,20H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyUVSHJMQLNIEFTD-ZDUSSCGKSA-N
XLogP3.12
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile with MolForge

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Related Compounds

(4S)-2-amino-5-oxo-4-thiophen-3-yl-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 671892
2-amino-4-(4-chlorophenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 3898306
(4R)-2-amino-4-(2-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7556269
(4R)-2-amino-4-(3-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7306558
2-amino-4-(3-ethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 17067554
(4S)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7555617
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 69083077
(4R)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 40551732
2-amino-4-(3-methylthiophen-2-yl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 4010710
(4S)-2-amino-4-(3-methylthiophen-2-yl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 722058
(4S,7S)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068056
(4S,7R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068058

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile (CID 27518134) is (4S)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile is Cc1ccsc1[C@H]1C(C#N)=C(N)Oc2c1c(=O)[nH]c1ccccc21.
What is the InChIKey of (4S)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile?
The InChIKey is UVSHJMQLNIEFTD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H13N3O2S/c1-9-6-7-24-16(9)13-11(8-19)17(20)23-15-10-4-2-3-5-12(10)21-18(22)14(13)15/h2-7,13H,20H2,1H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (4S)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile?
(4S)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile has a molecular weight of 335.39 g/mol, XLogP of 3.12, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile is sourced from PubChem (CID 27518134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).