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

C14H12N2O2S — CID 698802

IUPAC(4R)-2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cccs1
InChIInChI=1S/C14H12N2O2S/c15-7-8-12(11-5-2-6-19-11)13-9(17)3-1-4-10(13)18-14(8)16/h2,5-6,12H,1,3-4,16H2/t12-/m0/s1
InChIKeyQNKLFXOIWHDUEL-LBPRGKRZSA-N
MW272.33 g/mol
LogP2.56
Rot. Bonds1

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

(4R)-2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 698802) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is (4R)-2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID698802
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name(4R)-2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cccs1
InChIInChI=1S/C14H12N2O2S/c15-7-8-12(11-5-2-6-19-11)13-9(17)3-1-4-10(13)18-14(8)16/h2,5-6,12H,1,3-4,16H2/t12-/m0/s1
InChIKeyQNKLFXOIWHDUEL-LBPRGKRZSA-N
XLogP2.56
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 743781
2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbothioamide
CID 3703878
(4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 51688499
(4S)-2-amino-4-(4-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 689141
2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838990
(4R)-2-amino-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 696021
2-amino-4-(3-cyanophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 141492841
(4R)-2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1050519
(4R)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 679269
(4S)-2-amino-4-(1H-indol-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 919041
N-[4-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide
CID 786218
(4R)-2-amino-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672996

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 698802) is (4R)-2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cccs1.
What is the InChIKey of (4R)-2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is QNKLFXOIWHDUEL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H12N2O2S/c15-7-8-12(11-5-2-6-19-11)13-9(17)3-1-4-10(13)18-14(8)16/h2,5-6,12H,1,3-4,16H2/t12-/m0/s1.
What are the key properties of (4R)-2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4R)-2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 272.33 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 698802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).