methyl 6-methyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H25N5O2S2 — CID 2954516

IUPACmethyl 6-methyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2CCN(c3ncccn3)CC2)sc2c1CCC(C)C2
InChIInChI=1S/C20H25N5O2S2/c1-13-4-5-14-15(12-13)29-17(16(14)18(26)27-2)23-20(28)25-10-8-24(9-11-25)19-21-6-3-7-22-19/h3,6-7,13H,4-5,8-12H2,1-2H3,(H,23,28)
InChIKeyXYERRKCFGODVIM-UHFFFAOYSA-N
MW431.59 g/mol
LogP2.97
Rot. Bonds3

About methyl 6-methyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-methyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2954516) has the molecular formula C20H25N5O2S2 and a molecular weight of 431.59 g/mol. Its IUPAC name is methyl 6-methyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2954516
Molecular FormulaC20H25N5O2S2
Molecular Weight431.59 g/mol
Exact Mass431.14
IUPAC Namemethyl 6-methyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2CCN(c3ncccn3)CC2)sc2c1CCC(C)C2
InChIInChI=1S/C20H25N5O2S2/c1-13-4-5-14-15(12-13)29-17(16(14)18(26)27-2)23-20(28)25-10-8-24(9-11-25)19-21-6-3-7-22-19/h3,6-7,13H,4-5,8-12H2,1-2H3,(H,23,28)
InChIKeyXYERRKCFGODVIM-UHFFFAOYSA-N
XLogP2.97
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-methyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2954516) is methyl 6-methyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=S)N2CCN(c3ncccn3)CC2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 6-methyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XYERRKCFGODVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S2/c1-13-4-5-14-15(12-13)29-17(16(14)18(26)27-2)23-20(28)25-10-8-24(9-11-25)19-21-6-3-7-22-19/h3,6-7,13H,4-5,8-12H2,1-2H3,(H,23,28).
What are the key properties of methyl 6-methyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-methyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 431.59 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2954516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).