N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide

C26H22ClN3O4S — CID 21215420

IUPACN-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=S)NC(=O)COc2ccc(Cl)cc2C)ccc1NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C26H22ClN3O4S/c1-15-12-19(28-26(35)30-24(31)14-33-21-10-7-18(27)11-16(21)2)8-9-20(15)29-25(32)23-13-17-5-3-4-6-22(17)34-23/h3-13H,14H2,1-2H3,(H,29,32)(H2,28,30,31,35)
InChIKeyGGLWQHBLOAPFLU-UHFFFAOYSA-N
MW508.00 g/mol
LogP5.85
Rot. Bonds6

About N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide

N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide (PubChem CID 21215420) has the molecular formula C26H22ClN3O4S and a molecular weight of 508.00 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
PubChem CID21215420
Molecular FormulaC26H22ClN3O4S
Molecular Weight508.00 g/mol
Exact Mass507.10
IUPAC NameN-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=S)NC(=O)COc2ccc(Cl)cc2C)ccc1NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C26H22ClN3O4S/c1-15-12-19(28-26(35)30-24(31)14-33-21-10-7-18(27)11-16(21)2)8-9-20(15)29-25(32)23-13-17-5-3-4-6-22(17)34-23/h3-13H,14H2,1-2H3,(H,29,32)(H2,28,30,31,35)
InChIKeyGGLWQHBLOAPFLU-UHFFFAOYSA-N
XLogP5.85
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[2-(2,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21215394
N-[4-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214827
N-[4-[[2-(2,4-dichlorophenoxy)acetyl]amino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
CID 1016051
N-[4-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214817
N-[2-methyl-4-[(2-phenoxyacetyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 3278183
N-[4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214835
N-[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]-1-benzofuran-2-carboxamide
CID 22776254
N-[4-[[2-(4-tert-butylphenoxy)acetyl]amino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21213374
N-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21232936
N-[2-methyl-4-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17112248
N-[4-(butanoylamino)-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 3347136
N-[2-methyl-4-(methylamino)phenyl]-1-benzofuran-2-carboxamide
CID 91677835

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide (CID 21215420) is N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide is Cc1cc(NC(=S)NC(=O)COc2ccc(Cl)cc2C)ccc1NC(=O)c1cc2ccccc2o1.
What is the InChIKey of N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
The InChIKey is GGLWQHBLOAPFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O4S/c1-15-12-19(28-26(35)30-24(31)14-33-21-10-7-18(27)11-16(21)2)8-9-20(15)29-25(32)23-13-17-5-3-4-6-22(17)34-23/h3-13H,14H2,1-2H3,(H,29,32)(H2,28,30,31,35).
What are the key properties of N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide has a molecular weight of 508.00 g/mol, XLogP of 5.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21215420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).