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

C17H14F3N3O5S — CID 60586226

IUPAC2-[[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)COc2ccc([N+](=O)[O-])cc2C(F)(F)F)sc2c1CCC2
InChIInChI=1S/C17H14F3N3O5S/c18-17(19,20)10-6-8(23(26)27)4-5-11(10)28-7-13(24)22-16-14(15(21)25)9-2-1-3-12(9)29-16/h4-6H,1-3,7H2,(H2,21,25)(H,22,24)
InChIKeyLZBWJFVAINBXCR-UHFFFAOYSA-N
MW429.38 g/mol
LogP3.28
Rot. Bonds6

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

2-[[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 60586226) has the molecular formula C17H14F3N3O5S and a molecular weight of 429.38 g/mol. Its IUPAC name is 2-[[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID60586226
Molecular FormulaC17H14F3N3O5S
Molecular Weight429.38 g/mol
Exact Mass429.06
IUPAC Name2-[[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)COc2ccc([N+](=O)[O-])cc2C(F)(F)F)sc2c1CCC2
InChIInChI=1S/C17H14F3N3O5S/c18-17(19,20)10-6-8(23(26)27)4-5-11(10)28-7-13(24)22-16-14(15(21)25)9-2-1-3-12(9)29-16/h4-6H,1-3,7H2,(H2,21,25)(H,22,24)
InChIKeyLZBWJFVAINBXCR-UHFFFAOYSA-N
XLogP3.28
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 18194953
2-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 732279
2-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 19177315
2-[[2-(4-chlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1083003
2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 19202140
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 3596955
2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219265
2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 2162689
N-(2-methylphenyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
CID 47073931
2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5049440
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 29341835
2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3153458

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 60586226) is 2-[[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is NC(=O)c1c(NC(=O)COc2ccc([N+](=O)[O-])cc2C(F)(F)F)sc2c1CCC2.
What is the InChIKey of 2-[[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is LZBWJFVAINBXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O5S/c18-17(19,20)10-6-8(23(26)27)4-5-11(10)28-7-13(24)22-16-14(15(21)25)9-2-1-3-12(9)29-16/h4-6H,1-3,7H2,(H2,21,25)(H,22,24).
What are the key properties of 2-[[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 429.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-nitro-2-(trifluoromethyl)phenoxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 60586226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).