N-[4-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide

C25H20ClN3O4S — CID 21214827

IUPACN-[4-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(C)c1
InChIInChI=1S/C25H20ClN3O4S/c1-14-11-17(27-25(34)29-23(30)18-13-16(26)7-10-21(18)32-2)8-9-19(14)28-24(31)22-12-15-5-3-4-6-20(15)33-22/h3-13H,1-2H3,(H,28,31)(H2,27,29,30,34)
InChIKeyHBVWZOIJGYDJAX-UHFFFAOYSA-N
MW493.97 g/mol
LogP5.78
Rot. Bonds5

About N-[4-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide

N-[4-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide (PubChem CID 21214827) has the molecular formula C25H20ClN3O4S and a molecular weight of 493.97 g/mol. Its IUPAC name is N-[4-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
PubChem CID21214827
Molecular FormulaC25H20ClN3O4S
Molecular Weight493.97 g/mol
Exact Mass493.09
IUPAC NameN-[4-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(C)c1
InChIInChI=1S/C25H20ClN3O4S/c1-14-11-17(27-25(34)29-23(30)18-13-16(26)7-10-21(18)32-2)8-9-19(14)28-24(31)22-12-15-5-3-4-6-20(15)33-22/h3-13H,1-2H3,(H,28,31)(H2,27,29,30,34)
InChIKeyHBVWZOIJGYDJAX-UHFFFAOYSA-N
XLogP5.78
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.97
LogP ≤ 55.78
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-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214835
N-[4-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214817
N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21215420
N-[4-[(3-methoxynaphthalene-2-carbonyl)amino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21213329
N-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21232936
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1342731
N-[4-[(2-iodobenzoyl)carbamothioylamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
CID 3551770
N-[4-[[2-(2,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21215394
N-[2-methoxy-4-(2-methylpropanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 1256453
N-[4-[[2-(2,4-dichlorophenoxy)acetyl]amino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
CID 1016051
N-[2-methoxy-4-[(3-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 1337055
N-[2-methyl-4-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 21232957

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide (CID 21214827) is N-[4-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide is COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(C)c1.
What is the InChIKey of N-[4-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
The InChIKey is HBVWZOIJGYDJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4S/c1-14-11-17(27-25(34)29-23(30)18-13-16(26)7-10-21(18)32-2)8-9-19(14)28-24(31)22-12-15-5-3-4-6-20(15)33-22/h3-13H,1-2H3,(H,28,31)(H2,27,29,30,34).
What are the key properties of N-[4-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
N-[4-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide has a molecular weight of 493.97 g/mol, XLogP of 5.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21214827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).