1-oxo-N-phenylisothiochromene-3-carboxamide

C16H11NO2S — CID 4525539

IUPAC1-oxo-N-phenylisothiochromene-3-carboxamide
SMILESO=C(Nc1ccccc1)c1cc2ccccc2c(=O)s1
InChIInChI=1S/C16H11NO2S/c18-15(17-12-7-2-1-3-8-12)14-10-11-6-4-5-9-13(11)16(19)20-14/h1-10H,(H,17,18)
InChIKeyPFMCYSBYEYKAEI-UHFFFAOYSA-N
MW281.34 g/mol
LogP3.51
Rot. Bonds2

About 1-oxo-N-phenylisothiochromene-3-carboxamide

1-oxo-N-phenylisothiochromene-3-carboxamide (PubChem CID 4525539) has the molecular formula C16H11NO2S and a molecular weight of 281.34 g/mol. Its IUPAC name is 1-oxo-N-phenylisothiochromene-3-carboxamide.

Molecular Properties

Compound Name1-oxo-N-phenylisothiochromene-3-carboxamide
PubChem CID4525539
Molecular FormulaC16H11NO2S
Molecular Weight281.34 g/mol
Exact Mass281.05
IUPAC Name1-oxo-N-phenylisothiochromene-3-carboxamide
SMILESO=C(Nc1ccccc1)c1cc2ccccc2c(=O)s1
InChIInChI=1S/C16H11NO2S/c18-15(17-12-7-2-1-3-8-12)14-10-11-6-4-5-9-13(11)16(19)20-14/h1-10H,(H,17,18)
InChIKeyPFMCYSBYEYKAEI-UHFFFAOYSA-N
XLogP3.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-phenylisothiochromene-3-carboxamide?
The IUPAC name of 1-oxo-N-phenylisothiochromene-3-carboxamide (CID 4525539) is 1-oxo-N-phenylisothiochromene-3-carboxamide.
What is the SMILES notation for 1-oxo-N-phenylisothiochromene-3-carboxamide?
The canonical SMILES for 1-oxo-N-phenylisothiochromene-3-carboxamide is O=C(Nc1ccccc1)c1cc2ccccc2c(=O)s1.
What is the InChIKey of 1-oxo-N-phenylisothiochromene-3-carboxamide?
The InChIKey is PFMCYSBYEYKAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO2S/c18-15(17-12-7-2-1-3-8-12)14-10-11-6-4-5-9-13(11)16(19)20-14/h1-10H,(H,17,18).
What are the key properties of 1-oxo-N-phenylisothiochromene-3-carboxamide?
1-oxo-N-phenylisothiochromene-3-carboxamide has a molecular weight of 281.34 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-phenylisothiochromene-3-carboxamide is sourced from PubChem (CID 4525539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).