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

C18H16ClNO2S — CID 22520960

IUPACN-[2-(4-chlorophenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide
SMILESO=C1CCSc2c1cccc2C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO2S/c19-13-6-4-12(5-7-13)8-10-20-18(22)15-3-1-2-14-16(21)9-11-23-17(14)15/h1-7H,8-11H2,(H,20,22)
InChIKeyYRSZUKFUQZBYBB-UHFFFAOYSA-N
MW345.85 g/mol
LogP3.99
Rot. Bonds4

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

N-[2-(4-chlorophenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide (PubChem CID 22520960) has the molecular formula C18H16ClNO2S and a molecular weight of 345.85 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide
PubChem CID22520960
Molecular FormulaC18H16ClNO2S
Molecular Weight345.85 g/mol
Exact Mass345.06
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide
SMILESO=C1CCSc2c1cccc2C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO2S/c19-13-6-4-12(5-7-13)8-10-20-18(22)15-3-1-2-14-16(21)9-11-23-17(14)15/h1-7H,8-11H2,(H,20,22)
InChIKeyYRSZUKFUQZBYBB-UHFFFAOYSA-N
XLogP3.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide (CID 22520960) is N-[2-(4-chlorophenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide is O=C1CCSc2c1cccc2C(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide?
The InChIKey is YRSZUKFUQZBYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2S/c19-13-6-4-12(5-7-13)8-10-20-18(22)15-3-1-2-14-16(21)9-11-23-17(14)15/h1-7H,8-11H2,(H,20,22).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide has a molecular weight of 345.85 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide is sourced from PubChem (CID 22520960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).