methyl 5-(diethylcarbamoyl)-2-[(1,3-diphenylpyrazol-4-yl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate

C29H31N5O3S2 — CID 2954290

IUPACmethyl 5-(diethylcarbamoyl)-2-[(1,3-diphenylpyrazol-4-yl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=S)NCc2cn(-c3ccccc3)nc2-c2ccccc2)c(C(=O)OC)c1C
InChIInChI=1S/C29H31N5O3S2/c1-5-33(6-2)27(35)25-19(3)23(28(36)37-4)26(39-25)31-29(38)30-17-21-18-34(22-15-11-8-12-16-22)32-24(21)20-13-9-7-10-14-20/h7-16,18H,5-6,17H2,1-4H3,(H2,30,31,38)
InChIKeyMVSQHHQQWQFPET-UHFFFAOYSA-N
MW561.73 g/mol
LogP5.66
Rot. Bonds9

About methyl 5-(diethylcarbamoyl)-2-[(1,3-diphenylpyrazol-4-yl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate

methyl 5-(diethylcarbamoyl)-2-[(1,3-diphenylpyrazol-4-yl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate (PubChem CID 2954290) has the molecular formula C29H31N5O3S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is methyl 5-(diethylcarbamoyl)-2-[(1,3-diphenylpyrazol-4-yl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(diethylcarbamoyl)-2-[(1,3-diphenylpyrazol-4-yl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate
PubChem CID2954290
Molecular FormulaC29H31N5O3S2
Molecular Weight561.73 g/mol
Exact Mass561.19
IUPAC Namemethyl 5-(diethylcarbamoyl)-2-[(1,3-diphenylpyrazol-4-yl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=S)NCc2cn(-c3ccccc3)nc2-c2ccccc2)c(C(=O)OC)c1C
InChIInChI=1S/C29H31N5O3S2/c1-5-33(6-2)27(35)25-19(3)23(28(36)37-4)26(39-25)31-29(38)30-17-21-18-34(22-15-11-8-12-16-22)32-24(21)20-13-9-7-10-14-20/h7-16,18H,5-6,17H2,1-4H3,(H2,30,31,38)
InChIKeyMVSQHHQQWQFPET-UHFFFAOYSA-N
XLogP5.66
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-(diethylcarbamoyl)-2-[(1,3-diphenylpyrazol-4-yl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 5-(diethylcarbamoyl)-2-[(4-methoxyphenyl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate
CID 19649534
methyl 2-(benzhydrylcarbamothioylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19651992
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 3452130
methyl 2-benzamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1131031
methyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19678517
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 3353111
methyl 2-[[[2-[(2-bromophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2955043
1-butyl-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
CID 19325003
methyl 5-(diethylcarbamoyl)-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4-methylthiophene-3-carboxylate
CID 19678194
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea
CID 17381877
methyl 2-[(2-bromobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3575834
ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 4148218

Frequently Asked Questions

What is the IUPAC name of methyl 5-(diethylcarbamoyl)-2-[(1,3-diphenylpyrazol-4-yl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-(diethylcarbamoyl)-2-[(1,3-diphenylpyrazol-4-yl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate (CID 2954290) is methyl 5-(diethylcarbamoyl)-2-[(1,3-diphenylpyrazol-4-yl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(diethylcarbamoyl)-2-[(1,3-diphenylpyrazol-4-yl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-(diethylcarbamoyl)-2-[(1,3-diphenylpyrazol-4-yl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=S)NCc2cn(-c3ccccc3)nc2-c2ccccc2)c(C(=O)OC)c1C.
What is the InChIKey of methyl 5-(diethylcarbamoyl)-2-[(1,3-diphenylpyrazol-4-yl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate?
The InChIKey is MVSQHHQQWQFPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3S2/c1-5-33(6-2)27(35)25-19(3)23(28(36)37-4)26(39-25)31-29(38)30-17-21-18-34(22-15-11-8-12-16-22)32-24(21)20-13-9-7-10-14-20/h7-16,18H,5-6,17H2,1-4H3,(H2,30,31,38).
What are the key properties of methyl 5-(diethylcarbamoyl)-2-[(1,3-diphenylpyrazol-4-yl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate?
methyl 5-(diethylcarbamoyl)-2-[(1,3-diphenylpyrazol-4-yl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 561.73 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(diethylcarbamoyl)-2-[(1,3-diphenylpyrazol-4-yl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2954290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).