(4S)-2-amino-4-(3-methylthiophen-2-yl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile

C15H14N2O2S — CID 722058

IUPAC(4S)-2-amino-4-(3-methylthiophen-2-yl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESCc1ccsc1[C@@H]1C(C#N)=C(N)OC2=C1CCCC2=O
InChIInChI=1S/C15H14N2O2S/c1-8-5-6-20-14(8)12-9-3-2-4-11(18)13(9)19-15(17)10(12)7-16/h5-6,12H,2-4,17H2,1H3/t12-/m0/s1
InChIKeyWAVNBKKIEGUKJK-LBPRGKRZSA-N
MW286.36 g/mol
LogP2.87
Rot. Bonds1

About (4S)-2-amino-4-(3-methylthiophen-2-yl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile

(4S)-2-amino-4-(3-methylthiophen-2-yl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile (PubChem CID 722058) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is (4S)-2-amino-4-(3-methylthiophen-2-yl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(3-methylthiophen-2-yl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile
PubChem CID722058
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name(4S)-2-amino-4-(3-methylthiophen-2-yl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESCc1ccsc1[C@@H]1C(C#N)=C(N)OC2=C1CCCC2=O
InChIInChI=1S/C15H14N2O2S/c1-8-5-6-20-14(8)12-9-3-2-4-11(18)13(9)19-15(17)10(12)7-16/h5-6,12H,2-4,17H2,1H3/t12-/m0/s1
InChIKeyWAVNBKKIEGUKJK-LBPRGKRZSA-N
XLogP2.87
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-(3-methylthiophen-2-yl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 4010710
(4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 743781
(4S)-2-amino-4-(3-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 792484
(4S)-2-amino-4-(3,5-dimethoxyphenyl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 722101
(4R)-2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 698802
(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
2-amino-1-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4592998
2-amino-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 4038201
(4S)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 27518134
ethyl (4R)-6-amino-5-cyano-4-(3-methylthiophen-2-yl)-2-propyl-4H-pyran-3-carboxylate
CID 753872
(4R)-2-amino-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 696021

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(3-methylthiophen-2-yl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(3-methylthiophen-2-yl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile (CID 722058) is (4S)-2-amino-4-(3-methylthiophen-2-yl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(3-methylthiophen-2-yl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(3-methylthiophen-2-yl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile is Cc1ccsc1[C@@H]1C(C#N)=C(N)OC2=C1CCCC2=O.
What is the InChIKey of (4S)-2-amino-4-(3-methylthiophen-2-yl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The InChIKey is WAVNBKKIEGUKJK-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-8-5-6-20-14(8)12-9-3-2-4-11(18)13(9)19-15(17)10(12)7-16/h5-6,12H,2-4,17H2,1H3/t12-/m0/s1.
What are the key properties of (4S)-2-amino-4-(3-methylthiophen-2-yl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile?
(4S)-2-amino-4-(3-methylthiophen-2-yl)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile has a molecular weight of 286.36 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 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)-8-oxo-4,5,6,7-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 722058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).