2-[[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid

C20H23N3O4S — CID 72734725

IUPAC2-[[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCc1noc(-c2c(NC(=O)C3=C(C(=O)O)CCCC3)sc3c2C(C)(C)CC3)n1
InChIInChI=1S/C20H23N3O4S/c1-10-21-17(27-23-10)14-15-13(8-9-20(15,2)3)28-18(14)22-16(24)11-6-4-5-7-12(11)19(25)26/h4-9H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyQIRITKYRGZTVAX-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.22
Rot. Bonds4

About 2-[[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid

2-[[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 72734725) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
PubChem CID72734725
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name2-[[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCc1noc(-c2c(NC(=O)C3=C(C(=O)O)CCCC3)sc3c2C(C)(C)CC3)n1
InChIInChI=1S/C20H23N3O4S/c1-10-21-17(27-23-10)14-15-13(8-9-20(15,2)3)28-18(14)22-16(24)11-6-4-5-7-12(11)19(25)26/h4-9H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyQIRITKYRGZTVAX-UHFFFAOYSA-N
XLogP4.22
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid (CID 72734725) is 2-[[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid is Cc1noc(-c2c(NC(=O)C3=C(C(=O)O)CCCC3)sc3c2C(C)(C)CC3)n1.
What is the InChIKey of 2-[[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is QIRITKYRGZTVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-10-21-17(27-23-10)14-15-13(8-9-20(15,2)3)28-18(14)22-16(24)11-6-4-5-7-12(11)19(25)26/h4-9H2,1-3H3,(H,22,24)(H,25,26).
What are the key properties of 2-[[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
2-[[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 401.49 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 72734725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).