2-[2-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid

C21H22N2O3S2 — CID 158070686

IUPAC2-[2-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Cc2sc3c(c2-c2nc(C4CC4)ns2)CCCC3)CCC1
InChIInChI=1S/C21H22N2O3S2/c24-15(12-5-3-6-13(12)21(25)26)10-17-18(14-4-1-2-7-16(14)27-17)20-22-19(23-28-20)11-8-9-11/h11H,1-10H2,(H,25,26)
InChIKeyFLUBIEQVACAHDV-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.70
Rot. Bonds6

About 2-[2-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid

2-[2-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid (PubChem CID 158070686) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[2-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid
PubChem CID158070686
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Name2-[2-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Cc2sc3c(c2-c2nc(C4CC4)ns2)CCCC3)CCC1
InChIInChI=1S/C21H22N2O3S2/c24-15(12-5-3-6-13(12)21(25)26)10-17-18(14-4-1-2-7-16(14)27-17)20-22-19(23-28-20)11-8-9-11/h11H,1-10H2,(H,25,26)
InChIKeyFLUBIEQVACAHDV-UHFFFAOYSA-N
XLogP4.70
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid
CID 147846051
2-[2-[3-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid
CID 159742575
4-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]-3,6-dihydro-2H-pyran-5-carboxylic acid
CID 160503802
2-[2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid
CID 147107622
2-[2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid
CID 147897272
2-[2-[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid
CID 159148568
3-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
CID 149482976
tert-butyl 2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetate
CID 147701940
2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 167690830
5-(cyclohexen-1-yl)-3-cyclopropyl-1,2,4-thiadiazole
CID 141383785
2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 133425587
cyclohexene-1,2-dicarboxylic acid
CID 6958

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[2-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid (CID 158070686) is 2-[2-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[2-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[2-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid is O=C(O)C1=C(C(=O)Cc2sc3c(c2-c2nc(C4CC4)ns2)CCCC3)CCC1.
What is the InChIKey of 2-[2-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid?
The InChIKey is FLUBIEQVACAHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c24-15(12-5-3-6-13(12)21(25)26)10-17-18(14-4-1-2-7-16(14)27-17)20-22-19(23-28-20)11-8-9-11/h11H,1-10H2,(H,25,26).
What are the key properties of 2-[2-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid?
2-[2-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid has a molecular weight of 414.55 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 158070686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).