methyl 5-benzyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate

C25H24N4O2S2 — CID 19677280

IUPACmethyl 5-benzyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1ccn(Cc2ccccc2C)n1
InChIInChI=1S/C25H24N4O2S2/c1-17-8-6-7-11-19(17)16-29-13-12-22(28-29)26-25(32)27-23-21(24(30)31-2)15-20(33-23)14-18-9-4-3-5-10-18/h3-13,15H,14,16H2,1-2H3,(H2,26,27,28,32)
InChIKeyPRXSDRHLOGCIQC-UHFFFAOYSA-N
MW476.63 g/mol
LogP5.49
Rot. Bonds7

About methyl 5-benzyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate

methyl 5-benzyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate (PubChem CID 19677280) has the molecular formula C25H24N4O2S2 and a molecular weight of 476.63 g/mol. Its IUPAC name is methyl 5-benzyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate
PubChem CID19677280
Molecular FormulaC25H24N4O2S2
Molecular Weight476.63 g/mol
Exact Mass476.13
IUPAC Namemethyl 5-benzyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1ccn(Cc2ccccc2C)n1
InChIInChI=1S/C25H24N4O2S2/c1-17-8-6-7-11-19(17)16-29-13-12-22(28-29)26-25(32)27-23-21(24(30)31-2)15-20(33-23)14-18-9-4-3-5-10-18/h3-13,15H,14,16H2,1-2H3,(H2,26,27,28,32)
InChIKeyPRXSDRHLOGCIQC-UHFFFAOYSA-N
XLogP5.49
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.63
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-benzyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(1-benzylpyrazol-3-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 5193072
methyl 4,5-dimethyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate
CID 19677270
methyl 5-benzyl-2-[(3-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686003
ethyl 5-benzyl-2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate
CID 19676960
ethyl 2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19677282
ethyl 2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19677277
ethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate
CID 19395023
1-(2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17382761
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395055
methyl 5-benzyl-2-[(1-methylpyrazol-4-yl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 17301036
ethyl 5-benzyl-2-[(5-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686125
methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 19649801

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-benzyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate (CID 19677280) is methyl 5-benzyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-benzyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-benzyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate is COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1ccn(Cc2ccccc2C)n1.
What is the InChIKey of methyl 5-benzyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is PRXSDRHLOGCIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S2/c1-17-8-6-7-11-19(17)16-29-13-12-22(28-29)26-25(32)27-23-21(24(30)31-2)15-20(33-23)14-18-9-4-3-5-10-18/h3-13,15H,14,16H2,1-2H3,(H2,26,27,28,32).
What are the key properties of methyl 5-benzyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate?
methyl 5-benzyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 476.63 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19677280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).