6-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C23H26N2O5S — CID 17377545

IUPAC6-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCC3)C(C(=O)O)C1
InChIInChI=1S/C23H26N2O5S/c1-12-9-16(17(23(28)29)10-13(12)2)20(26)25-22-19(15-6-3-7-18(15)31-22)21(27)24-11-14-5-4-8-30-14/h4-5,8,16-17H,3,6-7,9-11H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)
InChIKeyDJLWLETXZADIIA-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.15
Rot. Bonds6

About 6-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

6-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 17377545) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is 6-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID17377545
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name6-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCC3)C(C(=O)O)C1
InChIInChI=1S/C23H26N2O5S/c1-12-9-16(17(23(28)29)10-13(12)2)20(26)25-22-19(15-6-3-7-18(15)31-22)21(27)24-11-14-5-4-8-30-14/h4-5,8,16-17H,3,6-7,9-11H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)
InChIKeyDJLWLETXZADIIA-UHFFFAOYSA-N
XLogP4.15
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4R)-3-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98300599
(3R)-5-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27521468
N-(furan-2-ylmethyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2872021
N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2924163
N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 43854735
N-[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 2027873
(1R,6S)-6-[[3-[(4-methylphenyl)methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27528552
N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135785494
ethyl 2-(furan-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8729360
2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1308440
2-[2-[[(6R)-3-(furan-2-ylmethylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 27524283
N,N-dimethylformamide;bis(N-(furan-2-ylmethyl)-2-[(4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide)
CID 163330287

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 17377545) is 6-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCC3)C(C(=O)O)C1.
What is the InChIKey of 6-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is DJLWLETXZADIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-12-9-16(17(23(28)29)10-13(12)2)20(26)25-22-19(15-6-3-7-18(15)31-22)21(27)24-11-14-5-4-8-30-14/h4-5,8,16-17H,3,6-7,9-11H2,1-2H3,(H,24,27)(H,25,26)(H,28,29).
What are the key properties of 6-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 442.54 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(furan-2-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 17377545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).