2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C12H12N6O4S — CID 606155

IUPAC2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Cn2cnc([N+](=O)[O-])n2)sc2c1CCC2
InChIInChI=1S/C12H12N6O4S/c13-10(20)9-6-2-1-3-7(6)23-11(9)15-8(19)4-17-5-14-12(16-17)18(21)22/h5H,1-4H2,(H2,13,20)(H,15,19)
InChIKeyFNWUDNJDUQONCU-UHFFFAOYSA-N
MW336.33 g/mol
LogP0.47
Rot. Bonds5

About 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 606155) has the molecular formula C12H12N6O4S and a molecular weight of 336.33 g/mol. Its IUPAC name is 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID606155
Molecular FormulaC12H12N6O4S
Molecular Weight336.33 g/mol
Exact Mass336.06
IUPAC Name2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Cn2cnc([N+](=O)[O-])n2)sc2c1CCC2
InChIInChI=1S/C12H12N6O4S/c13-10(20)9-6-2-1-3-7(6)23-11(9)15-8(19)4-17-5-14-12(16-17)18(21)22/h5H,1-4H2,(H2,13,20)(H,15,19)
InChIKeyFNWUDNJDUQONCU-UHFFFAOYSA-N
XLogP0.47
TPSA146.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 50.47
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-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 606155) is 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is NC(=O)c1c(NC(=O)Cn2cnc([N+](=O)[O-])n2)sc2c1CCC2.
What is the InChIKey of 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is FNWUDNJDUQONCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O4S/c13-10(20)9-6-2-1-3-7(6)23-11(9)15-8(19)4-17-5-14-12(16-17)18(21)22/h5H,1-4H2,(H2,13,20)(H,15,19).
What are the key properties of 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 336.33 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 606155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).