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

C22H21NO6S — CID 3585299

IUPACN-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
SMILESCOc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H21NO6S/c1-28-18-8-6-15(7-9-18)13-23(17-10-11-30(26,27)14-17)21(24)19-12-16-4-2-3-5-20(16)29-22(19)25/h2-9,12,17H,10-11,13-14H2,1H3
InChIKeyAMZYQLHSUBPOAY-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.63
Rot. Bonds5

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

N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide (PubChem CID 3585299) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
PubChem CID3585299
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
SMILESCOc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H21NO6S/c1-28-18-8-6-15(7-9-18)13-23(17-10-11-30(26,27)14-17)21(24)19-12-16-4-2-3-5-20(16)29-22(19)25/h2-9,12,17H,10-11,13-14H2,1H3
InChIKeyAMZYQLHSUBPOAY-UHFFFAOYSA-N
XLogP2.63
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.63
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-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide (CID 3585299) is N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide is COc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide?
The InChIKey is AMZYQLHSUBPOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-28-18-8-6-15(7-9-18)13-23(17-10-11-30(26,27)14-17)21(24)19-12-16-4-2-3-5-20(16)29-22(19)25/h2-9,12,17H,10-11,13-14H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide has a molecular weight of 427.48 g/mol, XLogP of 2.63, 5 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-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 3585299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).