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

C17H20N4O3S2 — CID 1027651

IUPACethyl 2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2ccn(C)n2)sc2c1CCCC2
InChIInChI=1S/C17H20N4O3S2/c1-3-24-16(23)13-10-6-4-5-7-12(10)26-15(13)19-17(25)18-14(22)11-8-9-21(2)20-11/h8-9H,3-7H2,1-2H3,(H2,18,19,22,25)
InChIKeyRNQIIWCUNBLMKQ-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.66
Rot. Bonds4

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

ethyl 2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1027651) has the molecular formula C17H20N4O3S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is ethyl 2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1027651
Molecular FormulaC17H20N4O3S2
Molecular Weight392.51 g/mol
Exact Mass392.10
IUPAC Nameethyl 2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2ccn(C)n2)sc2c1CCCC2
InChIInChI=1S/C17H20N4O3S2/c1-3-24-16(23)13-10-6-4-5-7-12(10)26-15(13)19-17(25)18-14(22)11-8-9-21(2)20-11/h8-9H,3-7H2,1-2H3,(H2,18,19,22,25)
InChIKeyRNQIIWCUNBLMKQ-UHFFFAOYSA-N
XLogP2.66
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.66
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-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1027651) is ethyl 2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC(=O)c2ccn(C)n2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is RNQIIWCUNBLMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S2/c1-3-24-16(23)13-10-6-4-5-7-12(10)26-15(13)19-17(25)18-14(22)11-8-9-21(2)20-11/h8-9H,3-7H2,1-2H3,(H2,18,19,22,25).
What are the key properties of ethyl 2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 392.51 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1027651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).