[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C17H15ClN2O5S — CID 3965010

IUPAC[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESCC(OC(=O)c1cc2c(s1)CCC2)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H15ClN2O5S/c1-9(25-17(22)15-7-10-3-2-4-14(10)26-15)16(21)19-13-6-5-11(20(23)24)8-12(13)18/h5-9H,2-4H2,1H3,(H,19,21)
InChIKeyHHHUKBGCARKYMY-UHFFFAOYSA-N
MW394.84 g/mol
LogP3.98
Rot. Bonds5

About [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 3965010) has the molecular formula C17H15ClN2O5S and a molecular weight of 394.84 g/mol. Its IUPAC name is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID3965010
Molecular FormulaC17H15ClN2O5S
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESCC(OC(=O)c1cc2c(s1)CCC2)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H15ClN2O5S/c1-9(25-17(22)15-7-10-3-2-4-14(10)26-15)16(21)19-13-6-5-11(20(23)24)8-12(13)18/h5-9H,2-4H2,1H3,(H,19,21)
InChIKeyHHHUKBGCARKYMY-UHFFFAOYSA-N
XLogP3.98
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 53.98
H-Bond Donors ≤ 51
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'}

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Related Compounds

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623566
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 2539723
[1-(3-nitroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4676158
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 41380552
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7649981
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8000579
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970020
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792075
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238358
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768392
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506879
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506878

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 3965010) is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is CC(OC(=O)c1cc2c(s1)CCC2)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is HHHUKBGCARKYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5S/c1-9(25-17(22)15-7-10-3-2-4-14(10)26-15)16(21)19-13-6-5-11(20(23)24)8-12(13)18/h5-9H,2-4H2,1H3,(H,19,21).
What are the key properties of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 394.84 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 3965010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).