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

C16H20N6O4S — CID 4072071

IUPAC6-methyl-2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)CCCn3cnc([N+](=O)[O-])n3)c2C(N)=O)C1
InChIInChI=1S/C16H20N6O4S/c1-9-4-5-10-11(7-9)27-15(13(10)14(17)24)19-12(23)3-2-6-21-8-18-16(20-21)22(25)26/h8-9H,2-7H2,1H3,(H2,17,24)(H,19,23)
InChIKeyHXEIHZIYVZBTHT-UHFFFAOYSA-N
MW392.44 g/mol
LogP1.89
Rot. Bonds7

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

6-methyl-2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4072071) has the molecular formula C16H20N6O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is 6-methyl-2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-methyl-2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4072071
Molecular FormulaC16H20N6O4S
Molecular Weight392.44 g/mol
Exact Mass392.13
IUPAC Name6-methyl-2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)CCCn3cnc([N+](=O)[O-])n3)c2C(N)=O)C1
InChIInChI=1S/C16H20N6O4S/c1-9-4-5-10-11(7-9)27-15(13(10)14(17)24)19-12(23)3-2-6-21-8-18-16(20-21)22(25)26/h8-9H,2-7H2,1H3,(H2,17,24)(H,19,23)
InChIKeyHXEIHZIYVZBTHT-UHFFFAOYSA-N
XLogP1.89
TPSA146.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 51.89
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 6-methyl-2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-methyl-2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4072071) is 6-methyl-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 6-methyl-2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-methyl-2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(sc(NC(=O)CCCn3cnc([N+](=O)[O-])n3)c2C(N)=O)C1.
What is the InChIKey of 6-methyl-2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is HXEIHZIYVZBTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O4S/c1-9-4-5-10-11(7-9)27-15(13(10)14(17)24)19-12(23)3-2-6-21-8-18-16(20-21)22(25)26/h8-9H,2-7H2,1H3,(H2,17,24)(H,19,23).
What are the key properties of 6-methyl-2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-methyl-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 392.44 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-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 4072071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).