N-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-oxo-2,3-dihydrothiochromene-3-carboxamide

C24H22N2O2S — CID 19854863

IUPACN-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-oxo-2,3-dihydrothiochromene-3-carboxamide
SMILESNc1ccc(CCc2ccc(NC(=O)C3CSc4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C24H22N2O2S/c25-18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)26-24(28)21-15-29-22-4-2-1-3-20(22)23(21)27/h1-4,7-14,21H,5-6,15,25H2,(H,26,28)
InChIKeyATVPULPVFHIUGM-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.60
Rot. Bonds5

About N-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-oxo-2,3-dihydrothiochromene-3-carboxamide

N-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-oxo-2,3-dihydrothiochromene-3-carboxamide (PubChem CID 19854863) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-oxo-2,3-dihydrothiochromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-oxo-2,3-dihydrothiochromene-3-carboxamide
PubChem CID19854863
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC NameN-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-oxo-2,3-dihydrothiochromene-3-carboxamide
SMILESNc1ccc(CCc2ccc(NC(=O)C3CSc4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C24H22N2O2S/c25-18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)26-24(28)21-15-29-22-4-2-1-3-20(22)23(21)27/h1-4,7-14,21H,5-6,15,25H2,(H,26,28)
InChIKeyATVPULPVFHIUGM-UHFFFAOYSA-N
XLogP4.60
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-oxo-2,3-dihydrothiochromene-3-carboxamide?
The IUPAC name of N-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-oxo-2,3-dihydrothiochromene-3-carboxamide (CID 19854863) is N-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-oxo-2,3-dihydrothiochromene-3-carboxamide.
What is the SMILES notation for N-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-oxo-2,3-dihydrothiochromene-3-carboxamide?
The canonical SMILES for N-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-oxo-2,3-dihydrothiochromene-3-carboxamide is Nc1ccc(CCc2ccc(NC(=O)C3CSc4ccccc4C3=O)cc2)cc1.
What is the InChIKey of N-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-oxo-2,3-dihydrothiochromene-3-carboxamide?
The InChIKey is ATVPULPVFHIUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c25-18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)26-24(28)21-15-29-22-4-2-1-3-20(22)23(21)27/h1-4,7-14,21H,5-6,15,25H2,(H,26,28).
What are the key properties of N-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-oxo-2,3-dihydrothiochromene-3-carboxamide?
N-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-oxo-2,3-dihydrothiochromene-3-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-oxo-2,3-dihydrothiochromene-3-carboxamide is sourced from PubChem (CID 19854863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).