methyl 3-(benzoylcarbamothioylamino)-4-[(3-methylphenyl)methyl]-1H-pyrrole-2-carboxylate

C22H21N3O3S — CID 10319231

IUPACmethyl 3-(benzoylcarbamothioylamino)-4-[(3-methylphenyl)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(Cc2cccc(C)c2)c1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C22H21N3O3S/c1-14-7-6-8-15(11-14)12-17-13-23-19(21(27)28-2)18(17)24-22(29)25-20(26)16-9-4-3-5-10-16/h3-11,13,23H,12H2,1-2H3,(H2,24,25,26,29)
InChIKeyBOFRHLIXUCDXJL-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.83
Rot. Bonds5

About methyl 3-(benzoylcarbamothioylamino)-4-[(3-methylphenyl)methyl]-1H-pyrrole-2-carboxylate

methyl 3-(benzoylcarbamothioylamino)-4-[(3-methylphenyl)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 10319231) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is methyl 3-(benzoylcarbamothioylamino)-4-[(3-methylphenyl)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(benzoylcarbamothioylamino)-4-[(3-methylphenyl)methyl]-1H-pyrrole-2-carboxylate
PubChem CID10319231
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Namemethyl 3-(benzoylcarbamothioylamino)-4-[(3-methylphenyl)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(Cc2cccc(C)c2)c1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C22H21N3O3S/c1-14-7-6-8-15(11-14)12-17-13-23-19(21(27)28-2)18(17)24-22(29)25-20(26)16-9-4-3-5-10-16/h3-11,13,23H,12H2,1-2H3,(H2,24,25,26,29)
InChIKeyBOFRHLIXUCDXJL-UHFFFAOYSA-N
XLogP3.83
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-(benzoylcarbamothioylamino)-4-[(3-methylphenyl)methyl]-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(benzoylcarbamothioylamino)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate
CID 10345851
4-(2-phenylethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4956835
3,5-dibromo-4-[(3-methylbenzoyl)carbamothioylamino]benzoic acid
CID 91688320
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]benzamide
CID 2279651
[2-(benzoylcarbamothioylamino)-4-methylphenyl]azanium
CID 142919985
N-[(2,4-dimethylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956820
N-[(2-benzylphenyl)carbamothioyl]-4-fluorobenzamide
CID 2344017
N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 54781857
N-(3-methylphenyl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 26164899
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-3-methylbenzamide
CID 884883
3-(2-ethoxyethoxy)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide
CID 17139933
methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777368

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzoylcarbamothioylamino)-4-[(3-methylphenyl)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-(benzoylcarbamothioylamino)-4-[(3-methylphenyl)methyl]-1H-pyrrole-2-carboxylate (CID 10319231) is methyl 3-(benzoylcarbamothioylamino)-4-[(3-methylphenyl)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-(benzoylcarbamothioylamino)-4-[(3-methylphenyl)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-(benzoylcarbamothioylamino)-4-[(3-methylphenyl)methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]cc(Cc2cccc(C)c2)c1NC(=S)NC(=O)c1ccccc1.
What is the InChIKey of methyl 3-(benzoylcarbamothioylamino)-4-[(3-methylphenyl)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is BOFRHLIXUCDXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-14-7-6-8-15(11-14)12-17-13-23-19(21(27)28-2)18(17)24-22(29)25-20(26)16-9-4-3-5-10-16/h3-11,13,23H,12H2,1-2H3,(H2,24,25,26,29).
What are the key properties of methyl 3-(benzoylcarbamothioylamino)-4-[(3-methylphenyl)methyl]-1H-pyrrole-2-carboxylate?
methyl 3-(benzoylcarbamothioylamino)-4-[(3-methylphenyl)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 407.50 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzoylcarbamothioylamino)-4-[(3-methylphenyl)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10319231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).