N-(3,5-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxochromene-3-carboxamide

C22H19NO5S — CID 12006016

IUPACN-(3,5-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxochromene-3-carboxamide
SMILESCc1cc(C)cc(N(C(=O)c2cc3ccccc3oc2=O)C2C=CS(=O)(=O)C2)c1
InChIInChI=1S/C22H19NO5S/c1-14-9-15(2)11-18(10-14)23(17-7-8-29(26,27)13-17)21(24)19-12-16-5-3-4-6-20(16)28-22(19)25/h3-12,17H,13H2,1-2H3
InChIKeyJNQQGFBKQASVSA-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.37
Rot. Bonds3

About N-(3,5-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxochromene-3-carboxamide

N-(3,5-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxochromene-3-carboxamide (PubChem CID 12006016) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxochromene-3-carboxamide
PubChem CID12006016
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC NameN-(3,5-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxochromene-3-carboxamide
SMILESCc1cc(C)cc(N(C(=O)c2cc3ccccc3oc2=O)C2C=CS(=O)(=O)C2)c1
InChIInChI=1S/C22H19NO5S/c1-14-9-15(2)11-18(10-14)23(17-7-8-29(26,27)13-17)21(24)19-12-16-5-3-4-6-20(16)28-22(19)25/h3-12,17H,13H2,1-2H3
InChIKeyJNQQGFBKQASVSA-UHFFFAOYSA-N
XLogP3.37
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.37
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-(3,5-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxochromene-3-carboxamide (CID 12006016) is N-(3,5-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxochromene-3-carboxamide is Cc1cc(C)cc(N(C(=O)c2cc3ccccc3oc2=O)C2C=CS(=O)(=O)C2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxochromene-3-carboxamide?
The InChIKey is JNQQGFBKQASVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-14-9-15(2)11-18(10-14)23(17-7-8-29(26,27)13-17)21(24)19-12-16-5-3-4-6-20(16)28-22(19)25/h3-12,17H,13H2,1-2H3.
What are the key properties of N-(3,5-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxochromene-3-carboxamide?
N-(3,5-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxochromene-3-carboxamide has a molecular weight of 409.46 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 12006016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).