N-[2-methyl-4-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide

C28H27N3O4S — CID 17112248

IUPACN-[2-methyl-4-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)ccc1NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C28H27N3O4S/c1-17(2)16-34-22-9-6-8-20(14-22)26(32)31-28(36)29-21-11-12-23(18(3)13-21)30-27(33)25-15-19-7-4-5-10-24(19)35-25/h4-15,17H,16H2,1-3H3,(H,30,33)(H2,29,31,32,36)
InChIKeyOOLDQOVXKMPEGV-UHFFFAOYSA-N
MW501.61 g/mol
LogP6.16
Rot. Bonds7

About N-[2-methyl-4-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide

N-[2-methyl-4-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 17112248) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-[2-methyl-4-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-4-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
PubChem CID17112248
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC NameN-[2-methyl-4-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)ccc1NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C28H27N3O4S/c1-17(2)16-34-22-9-6-8-20(14-22)26(32)31-28(36)29-21-11-12-23(18(3)13-21)30-27(33)25-15-19-7-4-5-10-24(19)35-25/h4-15,17H,16H2,1-3H3,(H,30,33)(H2,29,31,32,36)
InChIKeyOOLDQOVXKMPEGV-UHFFFAOYSA-N
XLogP6.16
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 56.16
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-[[3-[(2R)-butan-2-yl]oxybenzoyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 39366161
N-[2-methyl-4-[(3-propoxybenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 21213342
N-[2-methoxy-4-[(3-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 1337055
N-[2-methyl-4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 21214915
N-[3-[(3-phenylmethoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17314567
N-[2-methyl-4-[[3-(phenoxymethyl)benzoyl]amino]phenyl]-1-benzofuran-2-carboxamide
CID 3374467
N-[2-methyl-4-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 21232957
N-[(4-methoxyphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17099390
N-[4-[[2-(2,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21215394
N-[2-methyl-4-[(2-phenoxyacetyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 3278183
N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21215420
N-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21232936

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-methyl-4-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide (CID 17112248) is N-[2-methyl-4-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-methyl-4-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-methyl-4-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide is Cc1cc(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)ccc1NC(=O)c1cc2ccccc2o1.
What is the InChIKey of N-[2-methyl-4-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is OOLDQOVXKMPEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-17(2)16-34-22-9-6-8-20(14-22)26(32)31-28(36)29-21-11-12-23(18(3)13-21)30-27(33)25-15-19-7-4-5-10-24(19)35-25/h4-15,17H,16H2,1-3H3,(H,30,33)(H2,29,31,32,36).
What are the key properties of N-[2-methyl-4-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
N-[2-methyl-4-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 501.61 g/mol, XLogP of 6.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 17112248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).