(4S)-2-amino-4-(3-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

C15H16N2OS — CID 792484

IUPAC(4S)-2-amino-4-(3-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
SMILESCc1ccsc1[C@@H]1C(C#N)=C(N)OC2=C1CCCC2
InChIInChI=1S/C15H16N2OS/c1-9-6-7-19-14(9)13-10-4-2-3-5-12(10)18-15(17)11(13)8-16/h6-7,13H,2-5,17H2,1H3/t13-/m0/s1
InChIKeyFQKPKUMKQHLBBW-ZDUSSCGKSA-N
MW272.37 g/mol
LogP3.69
Rot. Bonds1

About (4S)-2-amino-4-(3-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

(4S)-2-amino-4-(3-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile (PubChem CID 792484) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is (4S)-2-amino-4-(3-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(3-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
PubChem CID792484
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name(4S)-2-amino-4-(3-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
SMILESCc1ccsc1[C@@H]1C(C#N)=C(N)OC2=C1CCCC2
InChIInChI=1S/C15H16N2OS/c1-9-6-7-19-14(9)13-10-4-2-3-5-12(10)18-15(17)11(13)8-16/h6-7,13H,2-5,17H2,1H3/t13-/m0/s1
InChIKeyFQKPKUMKQHLBBW-ZDUSSCGKSA-N
XLogP3.69
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
(4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 743781
(4R)-2-amino-4-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 762846
2-amino-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 3441737
(4S)-2-amino-4-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 903650
(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
(4R)-2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 698802
ethyl (4R)-6-amino-5-cyano-4-(3-methylthiophen-2-yl)-2-propyl-4H-pyran-3-carboxylate
CID 753872
(4S)-6-amino-4-(3-methylthiophen-2-yl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 708190
(4S)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 27518134

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(3-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(3-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile (CID 792484) is (4S)-2-amino-4-(3-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(3-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(3-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile is Cc1ccsc1[C@@H]1C(C#N)=C(N)OC2=C1CCCC2.
What is the InChIKey of (4S)-2-amino-4-(3-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile?
The InChIKey is FQKPKUMKQHLBBW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-9-6-7-19-14(9)13-10-4-2-3-5-12(10)18-15(17)11(13)8-16/h6-7,13H,2-5,17H2,1H3/t13-/m0/s1.
What are the key properties of (4S)-2-amino-4-(3-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile?
(4S)-2-amino-4-(3-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile has a molecular weight of 272.37 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(3-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 792484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).