methyl 5-(dimethylcarbamoyl)-2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate

C22H28N4O4S2 — CID 19654582

IUPACmethyl 5-(dimethylcarbamoyl)-2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2CCN(c3ccc(OC)cc3)CC2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C22H28N4O4S2/c1-14-17(21(28)30-5)19(32-18(14)20(27)24(2)3)23-22(31)26-12-10-25(11-13-26)15-6-8-16(29-4)9-7-15/h6-9H,10-13H2,1-5H3,(H,23,31)
InChIKeyZYWRUXQDRAPUSX-UHFFFAOYSA-N
MW476.62 g/mol
LogP3.07
Rot. Bonds5

About methyl 5-(dimethylcarbamoyl)-2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate

methyl 5-(dimethylcarbamoyl)-2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 19654582) has the molecular formula C22H28N4O4S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is methyl 5-(dimethylcarbamoyl)-2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(dimethylcarbamoyl)-2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID19654582
Molecular FormulaC22H28N4O4S2
Molecular Weight476.62 g/mol
Exact Mass476.16
IUPAC Namemethyl 5-(dimethylcarbamoyl)-2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2CCN(c3ccc(OC)cc3)CC2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C22H28N4O4S2/c1-14-17(21(28)30-5)19(32-18(14)20(27)24(2)3)23-22(31)26-12-10-25(11-13-26)15-6-8-16(29-4)9-7-15/h6-9H,10-13H2,1-5H3,(H,23,31)
InChIKeyZYWRUXQDRAPUSX-UHFFFAOYSA-N
XLogP3.07
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 5-(dimethylcarbamoyl)-2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-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

methyl 5-(dimethylcarbamoyl)-4-methyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate
CID 19653726
methyl 2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19654572
methyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 17377860
methyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 22198458
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27521018
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22198360
methyl 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19655060
methyl 2-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19655193
diethyl 5-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19711698
methyl 5-(diethylcarbamoyl)-2-[(4-methoxyphenyl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate
CID 19649534
methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5140197
methyl 2-[(4-methoxybenzoyl)amino]-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 1131159

Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylcarbamoyl)-2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-(dimethylcarbamoyl)-2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate (CID 19654582) is methyl 5-(dimethylcarbamoyl)-2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(dimethylcarbamoyl)-2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-(dimethylcarbamoyl)-2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=S)N2CCN(c3ccc(OC)cc3)CC2)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 5-(dimethylcarbamoyl)-2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is ZYWRUXQDRAPUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S2/c1-14-17(21(28)30-5)19(32-18(14)20(27)24(2)3)23-22(31)26-12-10-25(11-13-26)15-6-8-16(29-4)9-7-15/h6-9H,10-13H2,1-5H3,(H,23,31).
What are the key properties of methyl 5-(dimethylcarbamoyl)-2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate?
methyl 5-(dimethylcarbamoyl)-2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 476.62 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylcarbamoyl)-2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19654582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).