2-(7a-formyl-3-oxo-1,3a,4,5,6,7-hexahydroisoindol-2-yl)-N-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C23H23ClN2O3S — CID 167151971

IUPAC2-(7a-formyl-3-oxo-1,3a,4,5,6,7-hexahydroisoindol-2-yl)-N-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESO=CC12CCCCC1C(=O)N(c1sc3c(c1C(=O)Nc1ccc(Cl)cc1)CCC3)C2
InChIInChI=1S/C23H23ClN2O3S/c24-14-7-9-15(10-8-14)25-20(28)19-16-4-3-6-18(16)30-22(19)26-12-23(13-27)11-2-1-5-17(23)21(26)29/h7-10,13,17H,1-6,11-12H2,(H,25,28)
InChIKeyBSRDQKIDHFRUBN-UHFFFAOYSA-N
MW442.97 g/mol
LogP4.86
Rot. Bonds4

About 2-(7a-formyl-3-oxo-1,3a,4,5,6,7-hexahydroisoindol-2-yl)-N-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-(7a-formyl-3-oxo-1,3a,4,5,6,7-hexahydroisoindol-2-yl)-N-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 167151971) has the molecular formula C23H23ClN2O3S and a molecular weight of 442.97 g/mol. Its IUPAC name is 2-(7a-formyl-3-oxo-1,3a,4,5,6,7-hexahydroisoindol-2-yl)-N-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-(7a-formyl-3-oxo-1,3a,4,5,6,7-hexahydroisoindol-2-yl)-N-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID167151971
Molecular FormulaC23H23ClN2O3S
Molecular Weight442.97 g/mol
Exact Mass442.11
IUPAC Name2-(7a-formyl-3-oxo-1,3a,4,5,6,7-hexahydroisoindol-2-yl)-N-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESO=CC12CCCCC1C(=O)N(c1sc3c(c1C(=O)Nc1ccc(Cl)cc1)CCC3)C2
InChIInChI=1S/C23H23ClN2O3S/c24-14-7-9-15(10-8-14)25-20(28)19-16-4-3-6-18(16)30-22(19)26-12-23(13-27)11-2-1-5-17(23)21(26)29/h7-10,13,17H,1-6,11-12H2,(H,25,28)
InChIKeyBSRDQKIDHFRUBN-UHFFFAOYSA-N
XLogP4.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-(7a-formyl-3-oxo-1,3a,4,5,6,7-hexahydroisoindol-2-yl)-N-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 45491075
N-(4-chlorophenyl)-2-[[2-(hydroxymethyl)cyclohexanecarbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 135187046
3-N-[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]piperidine-1,3-dicarboxamide
CID 135187041
N-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 87627141
N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46533257
3-[[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid
CID 135200376
2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 827845
N-[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-4-sulfamoylmorpholine-2-carboxamide
CID 135200385
2-[[3-[(4-tert-butylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 135187040
1-(4-chlorophenyl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]urea
CID 22510591
N-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4081548
2-amino-N-(4-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1007059

Frequently Asked Questions

What is the IUPAC name of 2-(7a-formyl-3-oxo-1,3a,4,5,6,7-hexahydroisoindol-2-yl)-N-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-(7a-formyl-3-oxo-1,3a,4,5,6,7-hexahydroisoindol-2-yl)-N-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 167151971) is 2-(7a-formyl-3-oxo-1,3a,4,5,6,7-hexahydroisoindol-2-yl)-N-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-(7a-formyl-3-oxo-1,3a,4,5,6,7-hexahydroisoindol-2-yl)-N-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-(7a-formyl-3-oxo-1,3a,4,5,6,7-hexahydroisoindol-2-yl)-N-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is O=CC12CCCCC1C(=O)N(c1sc3c(c1C(=O)Nc1ccc(Cl)cc1)CCC3)C2.
What is the InChIKey of 2-(7a-formyl-3-oxo-1,3a,4,5,6,7-hexahydroisoindol-2-yl)-N-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is BSRDQKIDHFRUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3S/c24-14-7-9-15(10-8-14)25-20(28)19-16-4-3-6-18(16)30-22(19)26-12-23(13-27)11-2-1-5-17(23)21(26)29/h7-10,13,17H,1-6,11-12H2,(H,25,28).
What are the key properties of 2-(7a-formyl-3-oxo-1,3a,4,5,6,7-hexahydroisoindol-2-yl)-N-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-(7a-formyl-3-oxo-1,3a,4,5,6,7-hexahydroisoindol-2-yl)-N-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 442.97 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7a-formyl-3-oxo-1,3a,4,5,6,7-hexahydroisoindol-2-yl)-N-(4-chlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 167151971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).