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

C23H25NO5S — CID 3351955

IUPACN-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(CN(C(=O)c2oc3ccccc3c2C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H25NO5S/c1-3-28-19-10-8-17(9-11-19)14-24(18-12-13-30(26,27)15-18)23(25)22-16(2)20-6-4-5-7-21(20)29-22/h4-11,18H,3,12-15H2,1-2H3
InChIKeyRVGBOECHBJOOCJ-UHFFFAOYSA-N
MW427.52 g/mol
LogP3.97
Rot. Bonds6

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

N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 3351955) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID3351955
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(CN(C(=O)c2oc3ccccc3c2C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H25NO5S/c1-3-28-19-10-8-17(9-11-19)14-24(18-12-13-30(26,27)15-18)23(25)22-16(2)20-6-4-5-7-21(20)29-22/h4-11,18H,3,12-15H2,1-2H3
InChIKeyRVGBOECHBJOOCJ-UHFFFAOYSA-N
XLogP3.97
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-4-oxochromene-2-carboxamide
CID 26818977
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 40643480
N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 40850732
N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 4502955
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide
CID 7390201
N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 2964640
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-fluorobenzamide
CID 7393664
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 9498817
N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 18879923
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-naphthalen-1-ylacetamide
CID 35525248
N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 40968901
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2479836

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide (CID 3351955) is N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide is CCOc1ccc(CN(C(=O)c2oc3ccccc3c2C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is RVGBOECHBJOOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5S/c1-3-28-19-10-8-17(9-11-19)14-24(18-12-13-30(26,27)15-18)23(25)22-16(2)20-6-4-5-7-21(20)29-22/h4-11,18H,3,12-15H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 427.52 g/mol, XLogP of 3.97, 6 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-ethoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 3351955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).