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

C20H22N2O4 — CID 1002366

IUPAC(4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCOc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1OCC
InChIInChI=1S/C20H22N2O4/c1-3-24-15-9-8-12(10-17(15)25-4-2)18-13(11-21)20(22)26-16-7-5-6-14(23)19(16)18/h8-10,18H,3-7,22H2,1-2H3/t18-/m0/s1
InChIKeyUSXHRGOQDQUCHW-SFHVURJKSA-N
MW354.41 g/mol
LogP3.30
Rot. Bonds5

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

(4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 1002366) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID1002366
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCCOc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1OCC
InChIInChI=1S/C20H22N2O4/c1-3-24-15-9-8-12(10-17(15)25-4-2)18-13(11-21)20(22)26-16-7-5-6-14(23)19(16)18/h8-10,18H,3-7,22H2,1-2H3/t18-/m0/s1
InChIKeyUSXHRGOQDQUCHW-SFHVURJKSA-N
XLogP3.30
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1414733
2-amino-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3154891
2-[4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 1132567
(4R)-2-amino-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672996
(4R)-2-amino-4-(3,4-diethoxy-5-iodophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126144852
(4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126154872
(4R)-2-amino-4-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1162673
(4S)-2-amino-4-(2,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1002377
(4R)-2-amino-4-(3-bromo-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126153284
(4R)-2-amino-4-(4-butoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 7013357
2-amino-4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3141290
2-amino-4-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2892150

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 1002366) is (4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is CCOc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1OCC.
What is the InChIKey of (4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is USXHRGOQDQUCHW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-3-24-15-9-8-12(10-17(15)25-4-2)18-13(11-21)20(22)26-16-7-5-6-14(23)19(16)18/h8-10,18H,3-7,22H2,1-2H3/t18-/m0/s1.
What are the key properties of (4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 354.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 1002366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).