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

C17H20N4O3S2 — CID 4069638

IUPACmethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCn1cc(C(=O)NC(=S)Nc2sc3c(c2C(=O)OC)CCCC3)cn1
InChIInChI=1S/C17H20N4O3S2/c1-3-21-9-10(8-18-21)14(22)19-17(25)20-15-13(16(23)24-2)11-6-4-5-7-12(11)26-15/h8-9H,3-7H2,1-2H3,(H2,19,20,22,25)
InChIKeyVNALSMQDMHLXJU-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.76
Rot. Bonds4

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

methyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4069638) has the molecular formula C17H20N4O3S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is methyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4069638
Molecular FormulaC17H20N4O3S2
Molecular Weight392.51 g/mol
Exact Mass392.10
IUPAC Namemethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCn1cc(C(=O)NC(=S)Nc2sc3c(c2C(=O)OC)CCCC3)cn1
InChIInChI=1S/C17H20N4O3S2/c1-3-21-9-10(8-18-21)14(22)19-17(25)20-15-13(16(23)24-2)11-6-4-5-7-12(11)26-15/h8-9H,3-7H2,1-2H3,(H2,19,20,22,25)
InChIKeyVNALSMQDMHLXJU-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
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 methyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4069638) is methyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCn1cc(C(=O)NC(=S)Nc2sc3c(c2C(=O)OC)CCCC3)cn1.
What is the InChIKey of methyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VNALSMQDMHLXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S2/c1-3-21-9-10(8-18-21)14(22)19-17(25)20-15-13(16(23)24-2)11-6-4-5-7-12(11)26-15/h8-9H,3-7H2,1-2H3,(H2,19,20,22,25).
What are the key properties of methyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 392.51 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4069638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).