ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H22N4O3S2 — CID 1226310

IUPACethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2cnn(CC)c2)sc2c1CCCC2
InChIInChI=1S/C18H22N4O3S2/c1-3-22-10-11(9-19-22)15(23)20-18(26)21-16-14(17(24)25-4-2)12-7-5-6-8-13(12)27-16/h9-10H,3-8H2,1-2H3,(H2,20,21,23,26)
InChIKeyKUNQUFKKTSAHGT-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.15
Rot. Bonds5

About ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1226310) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1226310
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC Nameethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2cnn(CC)c2)sc2c1CCCC2
InChIInChI=1S/C18H22N4O3S2/c1-3-22-10-11(9-19-22)15(23)20-18(26)21-16-14(17(24)25-4-2)12-7-5-6-8-13(12)27-16/h9-10H,3-8H2,1-2H3,(H2,20,21,23,26)
InChIKeyKUNQUFKKTSAHGT-UHFFFAOYSA-N
XLogP3.15
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
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 ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1226310) is ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC(=O)c2cnn(CC)c2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KUNQUFKKTSAHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c1-3-22-10-11(9-19-22)15(23)20-18(26)21-16-14(17(24)25-4-2)12-7-5-6-8-13(12)27-16/h9-10H,3-8H2,1-2H3,(H2,20,21,23,26).
What are the key properties of ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1226310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).