methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C17H21BrN4O2S2 — CID 2955074

IUPACmethyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NCCn2cc(Br)cn2)sc2c1CCC(C)C2
InChIInChI=1S/C17H21BrN4O2S2/c1-10-3-4-12-13(7-10)26-15(14(12)16(23)24-2)21-17(25)19-5-6-22-9-11(18)8-20-22/h8-10H,3-7H2,1-2H3,(H2,19,21,25)
InChIKeyAPVSWZQTPPSCFL-UHFFFAOYSA-N
MW457.42 g/mol
LogP3.61
Rot. Bonds5

About methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2955074) has the molecular formula C17H21BrN4O2S2 and a molecular weight of 457.42 g/mol. Its IUPAC name is methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2955074
Molecular FormulaC17H21BrN4O2S2
Molecular Weight457.42 g/mol
Exact Mass456.03
IUPAC Namemethyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NCCn2cc(Br)cn2)sc2c1CCC(C)C2
InChIInChI=1S/C17H21BrN4O2S2/c1-10-3-4-12-13(7-10)26-15(14(12)16(23)24-2)21-17(25)19-5-6-22-9-11(18)8-20-22/h8-10H,3-7H2,1-2H3,(H2,19,21,25)
InChIKeyAPVSWZQTPPSCFL-UHFFFAOYSA-N
XLogP3.61
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2955074) is methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=S)NCCn2cc(Br)cn2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is APVSWZQTPPSCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O2S2/c1-10-3-4-12-13(7-10)26-15(14(12)16(23)24-2)21-17(25)19-5-6-22-9-11(18)8-20-22/h8-10H,3-7H2,1-2H3,(H2,19,21,25).
What are the key properties of methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 457.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2955074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).