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

C23H23NO5S — CID 4318021

IUPACN-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide
SMILESCCc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H23NO5S/c1-2-16-7-9-17(10-8-16)14-24(19-11-12-30(27,28)15-19)22(25)20-13-18-5-3-4-6-21(18)29-23(20)26/h3-10,13,19H,2,11-12,14-15H2,1H3
InChIKeyDDSRWPOHYBYCCA-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.18
Rot. Bonds5

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

N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide (PubChem CID 4318021) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide
PubChem CID4318021
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide
SMILESCCc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H23NO5S/c1-2-16-7-9-17(10-8-16)14-24(19-11-12-30(27,28)15-19)22(25)20-13-18-5-3-4-6-21(18)29-23(20)26/h3-10,13,19H,2,11-12,14-15H2,1H3
InChIKeyDDSRWPOHYBYCCA-UHFFFAOYSA-N
XLogP3.18
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-ethyl-2-oxo-2H-chromene-3-carboxamide
CID 2985537
N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 16194972
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-methoxybenzyl)-2-oxo-2H-chromene-3-carboxamide
CID 3585299
N-benzyl-N-(1,1-dioxidotetrahydro-3-thienyl)-2-oxo-2H-chromene-3-carboxamide
CID 2946073
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-oxo-N-[4-(propan-2-yl)benzyl]-2H-chromene-3-carboxamide
CID 3733774
N-(4-(dimethylamino)benzyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-oxo-2H-chromene-3-carboxamide
CID 4615689
N-(3,5-dimethylphenyl)-N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)-2-oxo-2H-chromene-3-carboxamide
CID 12006016
N-(1,1-dioxo-2,3-dihydro-1lambda6-thiophen-3-yl)-2-oxo-N-phenyl-2H-chromene-3-carboxamide
CID 12006070
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(3-methoxybenzyl)-2-oxo-2H-chromene-3-carboxamide
CID 16437423
N-methyl-N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)-2-oxo-2H-chromene-3-carboxamide
CID 2948371
N-(3-chlorobenzyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-oxo-2H-chromene-3-carboxamide
CID 3753410
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-ethoxy-N-(2-fluorobenzyl)benzamide
CID 16013248

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide (CID 4318021) is N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide is CCc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide?
The InChIKey is DDSRWPOHYBYCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-2-16-7-9-17(10-8-16)14-24(19-11-12-30(27,28)15-19)22(25)20-13-18-5-3-4-6-21(18)29-23(20)26/h3-10,13,19H,2,11-12,14-15H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 4318021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).