N-(4-methyl-2-oxochromen-7-yl)-4-thiophen-2-ylbenzamide

C21H15NO3S — CID 134154999

IUPACN-(4-methyl-2-oxochromen-7-yl)-4-thiophen-2-ylbenzamide
SMILESCc1cc(=O)oc2cc(NC(=O)c3ccc(-c4cccs4)cc3)ccc12
InChIInChI=1S/C21H15NO3S/c1-13-11-20(23)25-18-12-16(8-9-17(13)18)22-21(24)15-6-4-14(5-7-15)19-3-2-10-26-19/h2-12H,1H3,(H,22,24)
InChIKeyVIOJPRDCJGVYHF-UHFFFAOYSA-N
MW361.42 g/mol
LogP5.08
Rot. Bonds3

About N-(4-methyl-2-oxochromen-7-yl)-4-thiophen-2-ylbenzamide

N-(4-methyl-2-oxochromen-7-yl)-4-thiophen-2-ylbenzamide (PubChem CID 134154999) has the molecular formula C21H15NO3S and a molecular weight of 361.42 g/mol. Its IUPAC name is N-(4-methyl-2-oxochromen-7-yl)-4-thiophen-2-ylbenzamide.

Molecular Properties

Compound NameN-(4-methyl-2-oxochromen-7-yl)-4-thiophen-2-ylbenzamide
PubChem CID134154999
Molecular FormulaC21H15NO3S
Molecular Weight361.42 g/mol
Exact Mass361.08
IUPAC NameN-(4-methyl-2-oxochromen-7-yl)-4-thiophen-2-ylbenzamide
SMILESCc1cc(=O)oc2cc(NC(=O)c3ccc(-c4cccs4)cc3)ccc12
InChIInChI=1S/C21H15NO3S/c1-13-11-20(23)25-18-12-16(8-9-17(13)18)22-21(24)15-6-4-14(5-7-15)19-3-2-10-26-19/h2-12H,1H3,(H,22,24)
InChIKeyVIOJPRDCJGVYHF-UHFFFAOYSA-N
XLogP5.08
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.42
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-oxochromen-7-yl)-4-thiophen-2-ylbenzamide?
The IUPAC name of N-(4-methyl-2-oxochromen-7-yl)-4-thiophen-2-ylbenzamide (CID 134154999) is N-(4-methyl-2-oxochromen-7-yl)-4-thiophen-2-ylbenzamide.
What is the SMILES notation for N-(4-methyl-2-oxochromen-7-yl)-4-thiophen-2-ylbenzamide?
The canonical SMILES for N-(4-methyl-2-oxochromen-7-yl)-4-thiophen-2-ylbenzamide is Cc1cc(=O)oc2cc(NC(=O)c3ccc(-c4cccs4)cc3)ccc12.
What is the InChIKey of N-(4-methyl-2-oxochromen-7-yl)-4-thiophen-2-ylbenzamide?
The InChIKey is VIOJPRDCJGVYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO3S/c1-13-11-20(23)25-18-12-16(8-9-17(13)18)22-21(24)15-6-4-14(5-7-15)19-3-2-10-26-19/h2-12H,1H3,(H,22,24).
What are the key properties of N-(4-methyl-2-oxochromen-7-yl)-4-thiophen-2-ylbenzamide?
N-(4-methyl-2-oxochromen-7-yl)-4-thiophen-2-ylbenzamide has a molecular weight of 361.42 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-oxochromen-7-yl)-4-thiophen-2-ylbenzamide is sourced from PubChem (CID 134154999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).