N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-oxochromene-3-carboxamide

C23H23NO6S — CID 5156767

IUPACN-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-oxochromene-3-carboxamide
SMILESCCOc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H23NO6S/c1-2-29-19-9-7-16(8-10-19)14-24(18-11-12-31(27,28)15-18)22(25)20-13-17-5-3-4-6-21(17)30-23(20)26/h3-10,13,18H,2,11-12,14-15H2,1H3
InChIKeyPMBZLDDWVQMWSC-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.02
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-oxochromene-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-oxochromene-3-carboxamide (PubChem CID 5156767) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-oxochromene-3-carboxamide
PubChem CID5156767
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-oxochromene-3-carboxamide
SMILESCCOc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H23NO6S/c1-2-29-19-9-7-16(8-10-19)14-24(18-11-12-31(27,28)15-18)22(25)20-13-17-5-3-4-6-21(17)30-23(20)26/h3-10,13,18H,2,11-12,14-15H2,1H3
InChIKeyPMBZLDDWVQMWSC-UHFFFAOYSA-N
XLogP3.02
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-oxochromene-3-carboxamide (CID 5156767) is N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-oxochromene-3-carboxamide is CCOc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-oxochromene-3-carboxamide?
The InChIKey is PMBZLDDWVQMWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-2-29-19-9-7-16(8-10-19)14-24(18-11-12-31(27,28)15-18)22(25)20-13-17-5-3-4-6-21(17)30-23(20)26/h3-10,13,18H,2,11-12,14-15H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-oxochromene-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-oxochromene-3-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 5156767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).