ethyl 4,5-dimethyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate

C18H23N5O2S2 — CID 10716271

IUPACethyl 4,5-dimethyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)N2CCN(c3ncccn3)CC2)sc(C)c1C
InChIInChI=1S/C18H23N5O2S2/c1-4-25-16(24)14-12(2)13(3)27-15(14)21-18(26)23-10-8-22(9-11-23)17-19-6-5-7-20-17/h5-7H,4,8-11H2,1-3H3,(H,21,26)
InChIKeyWYJSMZIVDSQXJL-UHFFFAOYSA-N
MW405.55 g/mol
LogP2.85
Rot. Bonds4

About ethyl 4,5-dimethyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate (PubChem CID 10716271) has the molecular formula C18H23N5O2S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
PubChem CID10716271
Molecular FormulaC18H23N5O2S2
Molecular Weight405.55 g/mol
Exact Mass405.13
IUPAC Nameethyl 4,5-dimethyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)N2CCN(c3ncccn3)CC2)sc(C)c1C
InChIInChI=1S/C18H23N5O2S2/c1-4-25-16(24)14-12(2)13(3)27-15(14)21-18(26)23-10-8-22(9-11-23)17-19-6-5-7-20-17/h5-7H,4,8-11H2,1-3H3,(H,21,26)
InChIKeyWYJSMZIVDSQXJL-UHFFFAOYSA-N
XLogP2.85
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 3-methyl-5-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19655152
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 55540459
ethyl 4,5-dimethyl-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]thiophene-3-carboxylate
CID 31977270
diethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19653825
ethyl 5-methyl-4-phenyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 27158130
ethyl 4,5-dimethyl-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 17475562
ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate
CID 19653704
diethyl 3-methyl-5-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 2211477
ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate
CID 108531691
ethyl 2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2208129
ethyl 2-[[2-(azocan-1-yl)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 75404687
ethyl 2-(pyrrolidine-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19653646

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate (CID 10716271) is ethyl 4,5-dimethyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)N2CCN(c3ncccn3)CC2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate?
The InChIKey is WYJSMZIVDSQXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S2/c1-4-25-16(24)14-12(2)13(3)27-15(14)21-18(26)23-10-8-22(9-11-23)17-19-6-5-7-20-17/h5-7H,4,8-11H2,1-3H3,(H,21,26).
What are the key properties of ethyl 4,5-dimethyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate has a molecular weight of 405.55 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 10716271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).