N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C18H15N5O4S — CID 154798008

IUPACN-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1sc2c(c1C(=O)c1ccccc1)CCC2
InChIInChI=1S/C18H15N5O4S/c24-14(9-22-10-19-18(21-22)23(26)27)20-17-15(12-7-4-8-13(12)28-17)16(25)11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H,20,24)
InChIKeyGJRVDXGOCNMVNL-UHFFFAOYSA-N
MW397.42 g/mol
LogP2.61
Rot. Bonds6

About N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 154798008) has the molecular formula C18H15N5O4S and a molecular weight of 397.42 g/mol. Its IUPAC name is N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID154798008
Molecular FormulaC18H15N5O4S
Molecular Weight397.42 g/mol
Exact Mass397.08
IUPAC NameN-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1sc2c(c1C(=O)c1ccccc1)CCC2
InChIInChI=1S/C18H15N5O4S/c24-14(9-22-10-19-18(21-22)23(26)27)20-17-15(12-7-4-8-13(12)28-17)16(25)11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H,20,24)
InChIKeyGJRVDXGOCNMVNL-UHFFFAOYSA-N
XLogP2.61
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
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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Related Compounds

2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 1079410
2-amino-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 131853705
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-piperazin-1-ylacetamide
CID 166199717
2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 39030514
2-[[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]amino]-N-methylacetamide
CID 8772064
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetamide
CID 60617432
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 902348
2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8552837
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-fluorophenoxy)acetamide
CID 7434002
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265723
ethyl 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23994588
N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 7390857

Frequently Asked Questions

What is the IUPAC name of N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 154798008) is N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)Nc1sc2c(c1C(=O)c1ccccc1)CCC2.
What is the InChIKey of N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is GJRVDXGOCNMVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4S/c24-14(9-22-10-19-18(21-22)23(26)27)20-17-15(12-7-4-8-13(12)28-17)16(25)11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H,20,24).
What are the key properties of N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 397.42 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 154798008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).