N-(5-carbamoyl-2-fluorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide

C23H16ClFN2O3S — CID 112827886

IUPACN-(5-carbamoyl-2-fluorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide
SMILESNC(=O)c1ccc(F)c(NC(=O)c2oc3ccccc3c2CSc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H16ClFN2O3S/c24-14-6-8-15(9-7-14)31-12-17-16-3-1-2-4-20(16)30-21(17)23(29)27-19-11-13(22(26)28)5-10-18(19)25/h1-11H,12H2,(H2,26,28)(H,27,29)
InChIKeyOWFLZXWXPXSFCU-UHFFFAOYSA-N
MW454.91 g/mol
LogP5.87
Rot. Bonds6

About N-(5-carbamoyl-2-fluorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide

N-(5-carbamoyl-2-fluorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide (PubChem CID 112827886) has the molecular formula C23H16ClFN2O3S and a molecular weight of 454.91 g/mol. Its IUPAC name is N-(5-carbamoyl-2-fluorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(5-carbamoyl-2-fluorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide
PubChem CID112827886
Molecular FormulaC23H16ClFN2O3S
Molecular Weight454.91 g/mol
Exact Mass454.06
IUPAC NameN-(5-carbamoyl-2-fluorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide
SMILESNC(=O)c1ccc(F)c(NC(=O)c2oc3ccccc3c2CSc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H16ClFN2O3S/c24-14-6-8-15(9-7-14)31-12-17-16-3-1-2-4-20(16)30-21(17)23(29)27-19-11-13(22(26)28)5-10-18(19)25/h1-11H,12H2,(H2,26,28)(H,27,29)
InChIKeyOWFLZXWXPXSFCU-UHFFFAOYSA-N
XLogP5.87
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.91
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-carbamoyl-3-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 55611243
3-[(4-chlorophenyl)sulfanylmethyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1-benzofuran-2-carboxamide
CID 55765315
[2-(methylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 29342619
3-[(4-chlorophenyl)sulfanylmethyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-benzofuran-2-carboxamide
CID 55331723
N-(5-chloro-2-hydroxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 71880908
N-(2,5-difluorophenyl)-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 7770218
3-[(4-chlorobenzoyl)amino]-1-benzofuran-2-carboxamide
CID 587379
3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide
CID 3962971
[2-(butan-2-ylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 4537956
phenyl-[3-(phenylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 1476424
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide
CID 30272964
[(3R)-3-aminopyrrolidin-1-yl]-[3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-yl]methanone;hydrochloride
CID 119412632

Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-2-fluorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-(5-carbamoyl-2-fluorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide (CID 112827886) is N-(5-carbamoyl-2-fluorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(5-carbamoyl-2-fluorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(5-carbamoyl-2-fluorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide is NC(=O)c1ccc(F)c(NC(=O)c2oc3ccccc3c2CSc2ccc(Cl)cc2)c1.
What is the InChIKey of N-(5-carbamoyl-2-fluorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The InChIKey is OWFLZXWXPXSFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN2O3S/c24-14-6-8-15(9-7-14)31-12-17-16-3-1-2-4-20(16)30-21(17)23(29)27-19-11-13(22(26)28)5-10-18(19)25/h1-11H,12H2,(H2,26,28)(H,27,29).
What are the key properties of N-(5-carbamoyl-2-fluorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
N-(5-carbamoyl-2-fluorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide has a molecular weight of 454.91 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamoyl-2-fluorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 112827886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).