[4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] thiophene-2-carboxylate

C21H16N2O4S — CID 574260

IUPAC[4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] thiophene-2-carboxylate
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C21H16N2O4S/c22-11-14-18(19-15(24)3-1-4-16(19)27-20(14)23)12-6-8-13(9-7-12)26-21(25)17-5-2-10-28-17/h2,5-10,18H,1,3-4,23H2
InChIKeyOLHORZVZNPZQGU-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.78
Rot. Bonds3

About [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] thiophene-2-carboxylate

[4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] thiophene-2-carboxylate (PubChem CID 574260) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] thiophene-2-carboxylate
PubChem CID574260
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name[4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] thiophene-2-carboxylate
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C21H16N2O4S/c22-11-14-18(19-15(24)3-1-4-16(19)27-20(14)23)12-6-8-13(9-7-12)26-21(25)17-5-2-10-28-17/h2,5-10,18H,1,3-4,23H2
InChIKeyOLHORZVZNPZQGU-UHFFFAOYSA-N
XLogP3.78
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] thiophene-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-(2-amino-3-cyano-5-oxo-4H,5H-pyrano[3,2-c]chromen-4-yl)phenyl thiophene-2-carboxylate
CID 4248572
2-amino-5-oxo-4-(2-thienyl)-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815058
4-(2-amino-3-cyano-5-oxo-4H,5H-pyrano[3,2-c]chromen-4-yl)-2-ethoxyphenyl thiophene-2-carboxylate
CID 5128513
(4-Cyanophenyl) 2-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 137651915
Prop-2-en-1-yl 5-cyano-6-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-2-methyl-4-(thiophen-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 3709888
methyl 4-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-5-cyano-2-methyl-6-(2-oxo-2-(2-th ienyl)ethylthio)-1,4-dihydropyridine-3-carboxylate
CID 4221905
2-amino-4-{4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl}-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 3151526
2-amino-4-{4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 3151527
ethyl 6-amino-5-cyano-4-{4-[(4-fluorophenoxy)methyl]-5-methyl(2-thienyl)}-2-me thyl-4H-pyran-3-carboxylate
CID 3151528
[4-(2,2-Dicyanoethenyl)phenyl] thiophene-2-carboxylate
CID 2315946
2-amino-5-oxo-4-(3-thienyl)-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile
CID 3659870
Methyl 5-cyano-6-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-2-methyl-4-(thiophen-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 3726431

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] thiophene-2-carboxylate (CID 574260) is [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] thiophene-2-carboxylate is N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(OC(=O)c2cccs2)cc1.
What is the InChIKey of [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] thiophene-2-carboxylate?
The InChIKey is OLHORZVZNPZQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c22-11-14-18(19-15(24)3-1-4-16(19)27-20(14)23)12-6-8-13(9-7-12)26-21(25)17-5-2-10-28-17/h2,5-10,18H,1,3-4,23H2.
What are the key properties of [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] thiophene-2-carboxylate?
[4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] thiophene-2-carboxylate has a molecular weight of 392.44 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 574260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).