methyl 2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate

C26H26N4O2S2 — CID 19676957

IUPACmethyl 2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1c(C)nn(Cc2ccccc2C)c1C
InChIInChI=1S/C26H26N4O2S2/c1-16-10-8-9-13-20(16)15-30-18(3)23(17(2)29-30)27-26(33)28-24-21(25(31)32-4)14-22(34-24)19-11-6-5-7-12-19/h5-14H,15H2,1-4H3,(H2,27,28,33)
InChIKeyAIHCABATMLJWHB-UHFFFAOYSA-N
MW490.65 g/mol
LogP6.18
Rot. Bonds6

About methyl 2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate

methyl 2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 19676957) has the molecular formula C26H26N4O2S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is methyl 2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
PubChem CID19676957
Molecular FormulaC26H26N4O2S2
Molecular Weight490.65 g/mol
Exact Mass490.15
IUPAC Namemethyl 2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1c(C)nn(Cc2ccccc2C)c1C
InChIInChI=1S/C26H26N4O2S2/c1-16-10-8-9-13-20(16)15-30-18(3)23(17(2)29-30)27-26(33)28-24-21(25(31)32-4)14-22(34-24)19-11-6-5-7-12-19/h5-14H,15H2,1-4H3,(H2,27,28,33)
InChIKeyAIHCABATMLJWHB-UHFFFAOYSA-N
XLogP6.18
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 19677971
ethyl 2-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19677105
ethyl 5-benzyl-2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate
CID 19676960
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
CID 19342405
methyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 3290629
ethyl 2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19676956
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea
CID 19342404
methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 17269525
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343521
2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoacetic acid
CID 4774461
methyl 5-phenyl-2-(pyridin-4-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 3287922
methyl 5-phenyl-2-(thiophen-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 19653591

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate (CID 19676957) is methyl 2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate is COC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1c(C)nn(Cc2ccccc2C)c1C.
What is the InChIKey of methyl 2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is AIHCABATMLJWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S2/c1-16-10-8-9-13-20(16)15-30-18(3)23(17(2)29-30)27-26(33)28-24-21(25(31)32-4)14-22(34-24)19-11-6-5-7-12-19/h5-14H,15H2,1-4H3,(H2,27,28,33).
What are the key properties of methyl 2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate?
methyl 2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 490.65 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19676957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).