N-(3-chlorophenyl)-4-oxothiochromene-3-carboxamide

C16H10ClNO2S — CID 164617987

IUPACN-(3-chlorophenyl)-4-oxothiochromene-3-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1csc2ccccc2c1=O
InChIInChI=1S/C16H10ClNO2S/c17-10-4-3-5-11(8-10)18-16(20)13-9-21-14-7-2-1-6-12(14)15(13)19/h1-9H,(H,18,20)
InChIKeyAEFUKUPDUDNBGX-UHFFFAOYSA-N
MW315.78 g/mol
LogP4.17
Rot. Bonds2

About N-(3-chlorophenyl)-4-oxothiochromene-3-carboxamide

N-(3-chlorophenyl)-4-oxothiochromene-3-carboxamide (PubChem CID 164617987) has the molecular formula C16H10ClNO2S and a molecular weight of 315.78 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-oxothiochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-oxothiochromene-3-carboxamide
PubChem CID164617987
Molecular FormulaC16H10ClNO2S
Molecular Weight315.78 g/mol
Exact Mass315.01
IUPAC NameN-(3-chlorophenyl)-4-oxothiochromene-3-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1csc2ccccc2c1=O
InChIInChI=1S/C16H10ClNO2S/c17-10-4-3-5-11(8-10)18-16(20)13-9-21-14-7-2-1-6-12(14)15(13)19/h1-9H,(H,18,20)
InChIKeyAEFUKUPDUDNBGX-UHFFFAOYSA-N
XLogP4.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-oxothiochromene-3-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-oxothiochromene-3-carboxamide (CID 164617987) is N-(3-chlorophenyl)-4-oxothiochromene-3-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-oxothiochromene-3-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-oxothiochromene-3-carboxamide is O=C(Nc1cccc(Cl)c1)c1csc2ccccc2c1=O.
What is the InChIKey of N-(3-chlorophenyl)-4-oxothiochromene-3-carboxamide?
The InChIKey is AEFUKUPDUDNBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO2S/c17-10-4-3-5-11(8-10)18-16(20)13-9-21-14-7-2-1-6-12(14)15(13)19/h1-9H,(H,18,20).
What are the key properties of N-(3-chlorophenyl)-4-oxothiochromene-3-carboxamide?
N-(3-chlorophenyl)-4-oxothiochromene-3-carboxamide has a molecular weight of 315.78 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-oxothiochromene-3-carboxamide is sourced from PubChem (CID 164617987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).