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

C19H14Cl2N2O3 — CID 7287477

IUPAC(4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESC#CCOc1c(Cl)cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1Cl
InChIInChI=1S/C19H14Cl2N2O3/c1-2-6-25-18-12(20)7-10(8-13(18)21)16-11(9-22)19(23)26-15-5-3-4-14(24)17(15)16/h1,7-8,16H,3-6,23H2/t16-/m0/s1
InChIKeyIAEDIPSABZVYGY-INIZCTEOSA-N
MW389.24 g/mol
LogP3.82
Rot. Bonds3

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

(4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 7287477) has the molecular formula C19H14Cl2N2O3 and a molecular weight of 389.24 g/mol. Its IUPAC name is (4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID7287477
Molecular FormulaC19H14Cl2N2O3
Molecular Weight389.24 g/mol
Exact Mass388.04
IUPAC Name(4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESC#CCOc1c(Cl)cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1Cl
InChIInChI=1S/C19H14Cl2N2O3/c1-2-6-25-18-12(20)7-10(8-13(18)21)16-11(9-22)19(23)26-15-5-3-4-14(24)17(15)16/h1,7-8,16H,3-6,23H2/t16-/m0/s1
InChIKeyIAEDIPSABZVYGY-INIZCTEOSA-N
XLogP3.82
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-2-amino-4-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126138997
(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-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126142305
(4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 996247
(4S)-2-amino-4-(3,5-dichloro-2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1119266
(4S)-2-amino-4-[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126136143
(4R)-2-amino-4-(3,4-diethoxy-5-iodophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126144852
(4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126133452
(4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1316138
(4R)-2-amino-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672996
(4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672974
(4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1002366

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 7287477) is (4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is C#CCOc1c(Cl)cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1Cl.
What is the InChIKey of (4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is IAEDIPSABZVYGY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H14Cl2N2O3/c1-2-6-25-18-12(20)7-10(8-13(18)21)16-11(9-22)19(23)26-15-5-3-4-14(24)17(15)16/h1,7-8,16H,3-6,23H2/t16-/m0/s1.
What are the key properties of (4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 389.24 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 7287477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).