1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H23NO3S — CID 119169383

IUPAC1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C18H23NO3S/c20-17(16-10-12-6-2-4-8-15(12)23-16)19-13-7-3-1-5-11(13)9-14(19)18(21)22/h10-11,13-14H,1-9H2,(H,21,22)
InChIKeyPZLJNDFTEZWCPV-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.48
Rot. Bonds2

About 1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119169383) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119169383
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C18H23NO3S/c20-17(16-10-12-6-2-4-8-15(12)23-16)19-13-7-3-1-5-11(13)9-14(19)18(21)22/h10-11,13-14H,1-9H2,(H,21,22)
InChIKeyPZLJNDFTEZWCPV-UHFFFAOYSA-N
XLogP3.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 63764131
(2S,3aS,7aR)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125150934
(2R,3R)-1-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122114768
(3R)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)morpholine-3-carboxylic acid
CID 124513461
(3R,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 120979073
(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 51703815
(2S,3aR,7aR)-1-[5-(acetamidomethyl)thiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125153595
(2S,3aS,7aS)-1-[5-(acetamidomethyl)thiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124682007
(2S,3aS,7aS)-1-oxalo-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124734197
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43556243
(2S,3aR,7aR)-1-(5-chlorofuran-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124836111
(2S,3aR,7aS)-1-(4-methylthiophene-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 98886910

Frequently Asked Questions

What is the IUPAC name of 1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119169383) is 1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1C(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of 1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is PZLJNDFTEZWCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c20-17(16-10-12-6-2-4-8-15(12)23-16)19-13-7-3-1-5-11(13)9-14(19)18(21)22/h10-11,13-14H,1-9H2,(H,21,22).
What are the key properties of 1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 333.45 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119169383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).