methyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C15H17N5O5S — CID 3574126

IUPACmethyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2cnc([N+](=O)[O-])n2)sc2c1CCC(C)C2
InChIInChI=1S/C15H17N5O5S/c1-8-3-4-9-10(5-8)26-13(12(9)14(22)25-2)17-11(21)6-19-7-16-15(18-19)20(23)24/h7-8H,3-6H2,1-2H3,(H,17,21)
InChIKeyMLOCEOZOCMJPTA-UHFFFAOYSA-N
MW379.40 g/mol
LogP1.80
Rot. Bonds5

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

methyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3574126) has the molecular formula C15H17N5O5S and a molecular weight of 379.40 g/mol. Its IUPAC name is methyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3574126
Molecular FormulaC15H17N5O5S
Molecular Weight379.40 g/mol
Exact Mass379.10
IUPAC Namemethyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2cnc([N+](=O)[O-])n2)sc2c1CCC(C)C2
InChIInChI=1S/C15H17N5O5S/c1-8-3-4-9-10(5-8)26-13(12(9)14(22)25-2)17-11(21)6-19-7-16-15(18-19)20(23)24/h7-8H,3-6H2,1-2H3,(H,17,21)
InChIKeyMLOCEOZOCMJPTA-UHFFFAOYSA-N
XLogP1.80
TPSA129.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 methyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3574126) is methyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)Cn2cnc([N+](=O)[O-])n2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MLOCEOZOCMJPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O5S/c1-8-3-4-9-10(5-8)26-13(12(9)14(22)25-2)17-11(21)6-19-7-16-15(18-19)20(23)24/h7-8H,3-6H2,1-2H3,(H,17,21).
What are the key properties of methyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 379.40 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3574126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).