methyl 2-[(2-benzoylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H22N2O3S2 — CID 19648854

IUPACmethyl 2-[(2-benzoylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccccc2C(=O)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C24H22N2O3S2/c1-29-23(28)20-17-12-6-8-14-19(17)31-22(20)26-24(30)25-18-13-7-5-11-16(18)21(27)15-9-3-2-4-10-15/h2-5,7,9-11,13H,6,8,12,14H2,1H3,(H2,25,26,30)
InChIKeyNLVOBCSSSFOSFJ-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.45
Rot. Bonds5

About methyl 2-[(2-benzoylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(2-benzoylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19648854) has the molecular formula C24H22N2O3S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is methyl 2-[(2-benzoylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-benzoylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19648854
Molecular FormulaC24H22N2O3S2
Molecular Weight450.59 g/mol
Exact Mass450.11
IUPAC Namemethyl 2-[(2-benzoylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccccc2C(=O)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C24H22N2O3S2/c1-29-23(28)20-17-12-6-8-14-19(17)31-22(20)26-24(30)25-18-13-7-5-11-16(18)21(27)15-9-3-2-4-10-15/h2-5,7,9-11,13H,6,8,12,14H2,1H3,(H2,25,26,30)
InChIKeyNLVOBCSSSFOSFJ-UHFFFAOYSA-N
XLogP5.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-[(2-benzoylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-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 2-[(2-carbamoylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17299558
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19648855
methyl 2-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8660198
methyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19677695
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19648865
methyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19678183
methyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19649796
methyl 2-(3-phenylpropylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19650127
methyl 2-[(4-benzylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4618224
methyl 2-[[(2-phenoxyacetyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508592
methyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19650606
methyl 2-[(3,4-dimethylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19687183

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-benzoylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2-benzoylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19648854) is methyl 2-[(2-benzoylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-benzoylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2-benzoylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2ccccc2C(=O)c2ccccc2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[(2-benzoylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NLVOBCSSSFOSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S2/c1-29-23(28)20-17-12-6-8-14-19(17)31-22(20)26-24(30)25-18-13-7-5-11-16(18)21(27)15-9-3-2-4-10-15/h2-5,7,9-11,13H,6,8,12,14H2,1H3,(H2,25,26,30).
What are the key properties of methyl 2-[(2-benzoylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 450.59 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-benzoylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19648854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).