N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-2-oxochromene-3-carboxamide

C21H17NO5S — CID 2947988

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-2-oxochromene-3-carboxamide
SMILESCc1ccc(N(C(=O)c2cc3ccccc3oc2=O)C2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C21H17NO5S/c1-14-6-8-16(9-7-14)22(17-10-11-28(25,26)13-17)20(23)18-12-15-4-2-3-5-19(15)27-21(18)24/h2-12,17H,13H2,1H3
InChIKeyGYGDRMBZKXPQPS-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.06
Rot. Bonds3

About N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-2-oxochromene-3-carboxamide

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-2-oxochromene-3-carboxamide (PubChem CID 2947988) has the molecular formula C21H17NO5S and a molecular weight of 395.44 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-2-oxochromene-3-carboxamide
PubChem CID2947988
Molecular FormulaC21H17NO5S
Molecular Weight395.44 g/mol
Exact Mass395.08
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-2-oxochromene-3-carboxamide
SMILESCc1ccc(N(C(=O)c2cc3ccccc3oc2=O)C2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C21H17NO5S/c1-14-6-8-16(9-7-14)22(17-10-11-28(25,26)13-17)20(23)18-12-15-4-2-3-5-19(15)27-21(18)24/h2-12,17H,13H2,1H3
InChIKeyGYGDRMBZKXPQPS-UHFFFAOYSA-N
XLogP3.06
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-2-oxochromene-3-carboxamide (CID 2947988) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-2-oxochromene-3-carboxamide is Cc1ccc(N(C(=O)c2cc3ccccc3oc2=O)C2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-2-oxochromene-3-carboxamide?
The InChIKey is GYGDRMBZKXPQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5S/c1-14-6-8-16(9-7-14)22(17-10-11-28(25,26)13-17)20(23)18-12-15-4-2-3-5-19(15)27-21(18)24/h2-12,17H,13H2,1H3.
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-2-oxochromene-3-carboxamide?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-2-oxochromene-3-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 2947988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).