2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C15H18N6O4S — CID 2238820

IUPAC2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)CCCn2cnc([N+](=O)[O-])n2)sc2c1CCCC2
InChIInChI=1S/C15H18N6O4S/c16-13(23)12-9-4-1-2-5-10(9)26-14(12)18-11(22)6-3-7-20-8-17-15(19-20)21(24)25/h8H,1-7H2,(H2,16,23)(H,18,22)
InChIKeyBMLJZTHBEJTMGL-UHFFFAOYSA-N
MW378.41 g/mol
LogP1.64
Rot. Bonds7

About 2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2238820) has the molecular formula C15H18N6O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2238820
Molecular FormulaC15H18N6O4S
Molecular Weight378.41 g/mol
Exact Mass378.11
IUPAC Name2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)CCCn2cnc([N+](=O)[O-])n2)sc2c1CCCC2
InChIInChI=1S/C15H18N6O4S/c16-13(23)12-9-4-1-2-5-10(9)26-14(12)18-11(22)6-3-7-20-8-17-15(19-20)21(24)25/h8H,1-7H2,(H2,16,23)(H,18,22)
InChIKeyBMLJZTHBEJTMGL-UHFFFAOYSA-N
XLogP1.64
TPSA146.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2238820) is 2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)CCCn2cnc([N+](=O)[O-])n2)sc2c1CCCC2.
What is the InChIKey of 2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is BMLJZTHBEJTMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O4S/c16-13(23)12-9-4-1-2-5-10(9)26-14(12)18-11(22)6-3-7-20-8-17-15(19-20)21(24)25/h8H,1-7H2,(H2,16,23)(H,18,22).
What are the key properties of 2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 378.41 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2238820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).