N-[(4-chlorophenyl)methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide

C17H14ClNO2S — CID 22520968

IUPACN-[(4-chlorophenyl)methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide
SMILESO=C1CCSc2c1cccc2C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO2S/c18-12-6-4-11(5-7-12)10-19-17(21)14-3-1-2-13-15(20)8-9-22-16(13)14/h1-7H,8-10H2,(H,19,21)
InChIKeyZRAPMXAHLFYVCN-UHFFFAOYSA-N
MW331.82 g/mol
LogP3.95
Rot. Bonds3

About N-[(4-chlorophenyl)methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide

N-[(4-chlorophenyl)methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide (PubChem CID 22520968) has the molecular formula C17H14ClNO2S and a molecular weight of 331.82 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide
PubChem CID22520968
Molecular FormulaC17H14ClNO2S
Molecular Weight331.82 g/mol
Exact Mass331.04
IUPAC NameN-[(4-chlorophenyl)methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide
SMILESO=C1CCSc2c1cccc2C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO2S/c18-12-6-4-11(5-7-12)10-19-17(21)14-3-1-2-13-15(20)8-9-22-16(13)14/h1-7H,8-10H2,(H,19,21)
InChIKeyZRAPMXAHLFYVCN-UHFFFAOYSA-N
XLogP3.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide (CID 22520968) is N-[(4-chlorophenyl)methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide is O=C1CCSc2c1cccc2C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide?
The InChIKey is ZRAPMXAHLFYVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2S/c18-12-6-4-11(5-7-12)10-19-17(21)14-3-1-2-13-15(20)8-9-22-16(13)14/h1-7H,8-10H2,(H,19,21).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide?
N-[(4-chlorophenyl)methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide has a molecular weight of 331.82 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide is sourced from PubChem (CID 22520968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).