methyl 5-(diethylcarbamoyl)-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4-methylthiophene-3-carboxylate

C21H27N3O4S2 — CID 19678194

IUPACmethyl 5-(diethylcarbamoyl)-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=S)Nc2ccc(OC)cc2C)c(C(=O)OC)c1C
InChIInChI=1S/C21H27N3O4S2/c1-7-24(8-2)19(25)17-13(4)16(20(26)28-6)18(30-17)23-21(29)22-15-10-9-14(27-5)11-12(15)3/h9-11H,7-8H2,1-6H3,(H2,22,23,29)
InChIKeyHVLRYDPIUIXMKO-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.45
Rot. Bonds7

About methyl 5-(diethylcarbamoyl)-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4-methylthiophene-3-carboxylate

methyl 5-(diethylcarbamoyl)-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4-methylthiophene-3-carboxylate (PubChem CID 19678194) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is methyl 5-(diethylcarbamoyl)-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(diethylcarbamoyl)-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4-methylthiophene-3-carboxylate
PubChem CID19678194
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC Namemethyl 5-(diethylcarbamoyl)-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=S)Nc2ccc(OC)cc2C)c(C(=O)OC)c1C
InChIInChI=1S/C21H27N3O4S2/c1-7-24(8-2)19(25)17-13(4)16(20(26)28-6)18(30-17)23-21(29)22-15-10-9-14(27-5)11-12(15)3/h9-11H,7-8H2,1-6H3,(H2,22,23,29)
InChIKeyHVLRYDPIUIXMKO-UHFFFAOYSA-N
XLogP4.45
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-(diethylcarbamoyl)-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4-methylthiophene-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

dimethyl 5-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19678195
methyl 5-(diethylcarbamoyl)-2-[(4-methoxyphenyl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate
CID 19649534
methyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19678517
methyl 5-ethyl-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19678176
methyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19678183
methyl 2-(benzhydrylcarbamothioylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19651992
methyl 5-(diethylcarbamoyl)-2-[1-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-4-methylthiophene-3-carboxylate
CID 19675712
methyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19687512
ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19678192
methyl 2-benzamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1131031
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 4620442
ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19678190

Frequently Asked Questions

What is the IUPAC name of methyl 5-(diethylcarbamoyl)-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-(diethylcarbamoyl)-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4-methylthiophene-3-carboxylate (CID 19678194) is methyl 5-(diethylcarbamoyl)-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(diethylcarbamoyl)-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-(diethylcarbamoyl)-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4-methylthiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=S)Nc2ccc(OC)cc2C)c(C(=O)OC)c1C.
What is the InChIKey of methyl 5-(diethylcarbamoyl)-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4-methylthiophene-3-carboxylate?
The InChIKey is HVLRYDPIUIXMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-7-24(8-2)19(25)17-13(4)16(20(26)28-6)18(30-17)23-21(29)22-15-10-9-14(27-5)11-12(15)3/h9-11H,7-8H2,1-6H3,(H2,22,23,29).
What are the key properties of methyl 5-(diethylcarbamoyl)-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4-methylthiophene-3-carboxylate?
methyl 5-(diethylcarbamoyl)-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 449.60 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(diethylcarbamoyl)-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19678194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).