N-(4-chlorophenyl)-2-ethylsulfanyl-4-oxothiopyran-3-carboxamide

C14H12ClNO2S2 — CID 102049177

IUPACN-(4-chlorophenyl)-2-ethylsulfanyl-4-oxothiopyran-3-carboxamide
SMILESCCSc1sccc(=O)c1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO2S2/c1-2-19-14-12(11(17)7-8-20-14)13(18)16-10-5-3-9(15)4-6-10/h3-8H,2H2,1H3,(H,16,18)
InChIKeySGGWWPASVQJIRV-UHFFFAOYSA-N
MW325.84 g/mol
LogP4.13
Rot. Bonds4

About N-(4-chlorophenyl)-2-ethylsulfanyl-4-oxothiopyran-3-carboxamide

N-(4-chlorophenyl)-2-ethylsulfanyl-4-oxothiopyran-3-carboxamide (PubChem CID 102049177) has the molecular formula C14H12ClNO2S2 and a molecular weight of 325.84 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-ethylsulfanyl-4-oxothiopyran-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-ethylsulfanyl-4-oxothiopyran-3-carboxamide
PubChem CID102049177
Molecular FormulaC14H12ClNO2S2
Molecular Weight325.84 g/mol
Exact Mass325.00
IUPAC NameN-(4-chlorophenyl)-2-ethylsulfanyl-4-oxothiopyran-3-carboxamide
SMILESCCSc1sccc(=O)c1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO2S2/c1-2-19-14-12(11(17)7-8-20-14)13(18)16-10-5-3-9(15)4-6-10/h3-8H,2H2,1H3,(H,16,18)
InChIKeySGGWWPASVQJIRV-UHFFFAOYSA-N
XLogP4.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-3-methylthiophene-2-carboxamide
CID 26087540
N-(4-chlorophenyl)-2-(pyridin-4-ylmethylsulfanyl)thiophene-3-carboxamide
CID 10021460
N-(4-chlorophenyl)-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carboxamide
CID 54734438
3-amino-N-(4-chlorophenyl)thiophene-2-carboxamide
CID 61092440
5-bromo-N-(4-chlorophenyl)thiophene-3-carboxamide
CID 43424533
N-(4-chlorophenyl)-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide
CID 12664397
2,3,6-trichloro-N-(4-chlorophenyl)benzamide
CID 19171109
2,4,5,6-tetrachloro-N-(4-chlorophenyl)pyridine-3-carboxamide
CID 4656022
5-chloro-N-(4-chlorophenyl)-2-(ethylamino)benzamide
CID 63501473
N-(4-chlorophenyl)-2-hydroxy-6-methylbenzamide
CID 46215145
N-(4-chlorophenyl)-7-hydroxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 135493467
N,1-bis(4-chlorophenyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide
CID 3062172

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-ethylsulfanyl-4-oxothiopyran-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-2-ethylsulfanyl-4-oxothiopyran-3-carboxamide (CID 102049177) is N-(4-chlorophenyl)-2-ethylsulfanyl-4-oxothiopyran-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-ethylsulfanyl-4-oxothiopyran-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-2-ethylsulfanyl-4-oxothiopyran-3-carboxamide is CCSc1sccc(=O)c1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-ethylsulfanyl-4-oxothiopyran-3-carboxamide?
The InChIKey is SGGWWPASVQJIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S2/c1-2-19-14-12(11(17)7-8-20-14)13(18)16-10-5-3-9(15)4-6-10/h3-8H,2H2,1H3,(H,16,18).
What are the key properties of N-(4-chlorophenyl)-2-ethylsulfanyl-4-oxothiopyran-3-carboxamide?
N-(4-chlorophenyl)-2-ethylsulfanyl-4-oxothiopyran-3-carboxamide has a molecular weight of 325.84 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-ethylsulfanyl-4-oxothiopyran-3-carboxamide is sourced from PubChem (CID 102049177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).