[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate

C29H21ClN2O4S — CID 19128509

IUPAC[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
SMILESC=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(C)ccc5c4Cl)ccc32)cc1
InChIInChI=1S/C29H21ClN2O4S/c1-3-12-34-18-7-5-17(6-8-18)25-20-11-9-19(14-23(20)36-28(32)22(25)15-31)35-29(33)27-26(30)21-10-4-16(2)13-24(21)37-27/h3-11,13-14,25H,1,12,32H2,2H3
InChIKeyQPQHLRHPGUACNT-UHFFFAOYSA-N
MW529.02 g/mol
LogP6.87
Rot. Bonds6

About [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate

[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate (PubChem CID 19128509) has the molecular formula C29H21ClN2O4S and a molecular weight of 529.02 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
PubChem CID19128509
Molecular FormulaC29H21ClN2O4S
Molecular Weight529.02 g/mol
Exact Mass528.09
IUPAC Name[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
SMILESC=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(C)ccc5c4Cl)ccc32)cc1
InChIInChI=1S/C29H21ClN2O4S/c1-3-12-34-18-7-5-17(6-8-18)25-20-11-9-19(14-23(20)36-28(32)22(25)15-31)35-29(33)27-26(30)21-10-4-16(2)13-24(21)37-27/h3-11,13-14,25H,1,12,32H2,2H3
InChIKeyQPQHLRHPGUACNT-UHFFFAOYSA-N
XLogP6.87
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.02
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate 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

[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19129493
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19128005
[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 19128966
[2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19128677
[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19129325
[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19129853
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19128941
[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19128557
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19128100
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 19128894
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
CID 19122683
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19122648

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate (CID 19128509) is [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate is C=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(C)ccc5c4Cl)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is QPQHLRHPGUACNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN2O4S/c1-3-12-34-18-7-5-17(6-8-18)25-20-11-9-19(14-23(20)36-28(32)22(25)15-31)35-29(33)27-26(30)21-10-4-16(2)13-24(21)37-27/h3-11,13-14,25H,1,12,32H2,2H3.
What are the key properties of [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate?
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 529.02 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19128509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).