N-(4-carbamoyl-3-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide

C23H16Cl2N2O3S — CID 55611243

IUPACN-(4-carbamoyl-3-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide
SMILESNC(=O)c1ccc(NC(=O)c2oc3ccccc3c2CSc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C23H16Cl2N2O3S/c24-13-5-8-15(9-6-13)31-12-18-16-3-1-2-4-20(16)30-21(18)23(29)27-14-7-10-17(22(26)28)19(25)11-14/h1-11H,12H2,(H2,26,28)(H,27,29)
InChIKeyMTQNDTQKKSCXPN-UHFFFAOYSA-N
MW471.37 g/mol
LogP6.38
Rot. Bonds6

About N-(4-carbamoyl-3-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide

N-(4-carbamoyl-3-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide (PubChem CID 55611243) has the molecular formula C23H16Cl2N2O3S and a molecular weight of 471.37 g/mol. Its IUPAC name is N-(4-carbamoyl-3-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4-carbamoyl-3-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide
PubChem CID55611243
Molecular FormulaC23H16Cl2N2O3S
Molecular Weight471.37 g/mol
Exact Mass470.03
IUPAC NameN-(4-carbamoyl-3-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide
SMILESNC(=O)c1ccc(NC(=O)c2oc3ccccc3c2CSc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C23H16Cl2N2O3S/c24-13-5-8-15(9-6-13)31-12-18-16-3-1-2-4-20(16)30-21(18)23(29)27-14-7-10-17(22(26)28)19(25)11-14/h1-11H,12H2,(H2,26,28)(H,27,29)
InChIKeyMTQNDTQKKSCXPN-UHFFFAOYSA-N
XLogP6.38
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.37
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-carbamoyl-2-fluorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 112827886
[2-(methylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 29342619
N-(3-chloro-4-methylphenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 8762051
3-[(4-chlorophenyl)sulfanylmethyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-benzofuran-2-carboxamide
CID 55331723
3-[(4-chlorophenyl)sulfanylmethyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1-benzofuran-2-carboxamide
CID 55765315
N-(3,4-dimethoxyphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 17438326
[2-(butan-2-ylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 4537956
N-(5-chloro-2-hydroxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 71880908
[(3R)-3-aminopyrrolidin-1-yl]-[3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-yl]methanone;hydrochloride
CID 119412632
N-(3-acetylphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 2679006
4-[(2-amino-4-chlorobenzoyl)amino]-2-chlorobenzamide
CID 62057564
3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide
CID 9081067

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamoyl-3-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-(4-carbamoyl-3-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide (CID 55611243) is N-(4-carbamoyl-3-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(4-carbamoyl-3-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(4-carbamoyl-3-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide is NC(=O)c1ccc(NC(=O)c2oc3ccccc3c2CSc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of N-(4-carbamoyl-3-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The InChIKey is MTQNDTQKKSCXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N2O3S/c24-13-5-8-15(9-6-13)31-12-18-16-3-1-2-4-20(16)30-21(18)23(29)27-14-7-10-17(22(26)28)19(25)11-14/h1-11H,12H2,(H2,26,28)(H,27,29).
What are the key properties of N-(4-carbamoyl-3-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
N-(4-carbamoyl-3-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide has a molecular weight of 471.37 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamoyl-3-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55611243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).