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

C19H19NO2S — CID 6625712

IUPACN-[2-(4-methylphenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide
SMILESCc1ccc(CCNC(=O)c2cccc3c2SCCC3=O)cc1
InChIInChI=1S/C19H19NO2S/c1-13-5-7-14(8-6-13)9-11-20-19(22)16-4-2-3-15-17(21)10-12-23-18(15)16/h2-8H,9-12H2,1H3,(H,20,22)
InChIKeyQYDFAFZLJIBBNY-UHFFFAOYSA-N
MW325.43 g/mol
LogP3.65
Rot. Bonds4

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

N-[2-(4-methylphenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide (PubChem CID 6625712) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide
PubChem CID6625712
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC NameN-[2-(4-methylphenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide
SMILESCc1ccc(CCNC(=O)c2cccc3c2SCCC3=O)cc1
InChIInChI=1S/C19H19NO2S/c1-13-5-7-14(8-6-13)9-11-20-19(22)16-4-2-3-15-17(21)10-12-23-18(15)16/h2-8H,9-12H2,1H3,(H,20,22)
InChIKeyQYDFAFZLJIBBNY-UHFFFAOYSA-N
XLogP3.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide?
The IUPAC name of N-[2-(4-methylphenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide (CID 6625712) is N-[2-(4-methylphenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide?
The canonical SMILES for N-[2-(4-methylphenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide is Cc1ccc(CCNC(=O)c2cccc3c2SCCC3=O)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide?
The InChIKey is QYDFAFZLJIBBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-13-5-7-14(8-6-13)9-11-20-19(22)16-4-2-3-15-17(21)10-12-23-18(15)16/h2-8H,9-12H2,1H3,(H,20,22).
What are the key properties of N-[2-(4-methylphenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide?
N-[2-(4-methylphenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide has a molecular weight of 325.43 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)ethyl]-4-oxo-2,3-dihydrothiochromene-8-carboxamide is sourced from PubChem (CID 6625712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).