ethyl 2-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H24N4O2S2 — CID 2205127

IUPACethyl 2-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NCc2cc(C)n(C)n2)sc2c1CCCC2
InChIInChI=1S/C18H24N4O2S2/c1-4-24-17(23)15-13-7-5-6-8-14(13)26-16(15)20-18(25)19-10-12-9-11(2)22(3)21-12/h9H,4-8,10H2,1-3H3,(H2,19,20,25)
InChIKeyXFKDNQVJYPSKKJ-UHFFFAOYSA-N
MW392.55 g/mol
LogP3.33
Rot. Bonds5

About ethyl 2-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2205127) has the molecular formula C18H24N4O2S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is ethyl 2-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2205127
Molecular FormulaC18H24N4O2S2
Molecular Weight392.55 g/mol
Exact Mass392.13
IUPAC Nameethyl 2-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NCc2cc(C)n(C)n2)sc2c1CCCC2
InChIInChI=1S/C18H24N4O2S2/c1-4-24-17(23)15-13-7-5-6-8-14(13)26-16(15)20-18(25)19-10-12-9-11(2)22(3)21-12/h9H,4-8,10H2,1-3H3,(H2,19,20,25)
InChIKeyXFKDNQVJYPSKKJ-UHFFFAOYSA-N
XLogP3.33
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.33
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 ethyl 2-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2205127) is ethyl 2-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NCc2cc(C)n(C)n2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XFKDNQVJYPSKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S2/c1-4-24-17(23)15-13-7-5-6-8-14(13)26-16(15)20-18(25)19-10-12-9-11(2)22(3)21-12/h9H,4-8,10H2,1-3H3,(H2,19,20,25).
What are the key properties of ethyl 2-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 392.55 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,5-dimethylpyrazol-3-yl)methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2205127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).