[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C23H23NO3S — CID 23773662

IUPAC[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(OCC(=O)n1c2c(c3ccccc31)CCCC2)c1cc2c(s1)CCCC2
InChIInChI=1S/C23H23NO3S/c25-22(14-27-23(26)21-13-15-7-1-6-12-20(15)28-21)24-18-10-4-2-8-16(18)17-9-3-5-11-19(17)24/h2,4,8,10,13H,1,3,5-7,9,11-12,14H2
InChIKeyCKRFSHGDVIDDLM-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.96
Rot. Bonds3

About [2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 23773662) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID23773662
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESO=C(OCC(=O)n1c2c(c3ccccc31)CCCC2)c1cc2c(s1)CCCC2
InChIInChI=1S/C23H23NO3S/c25-22(14-27-23(26)21-13-15-7-1-6-12-20(15)28-21)24-18-10-4-2-8-16(18)17-9-3-5-11-19(17)24/h2,4,8,10,13H,1,3,5-7,9,11-12,14H2
InChIKeyCKRFSHGDVIDDLM-UHFFFAOYSA-N
XLogP4.96
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615873
[2-(azocan-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 55399485
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352109
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238600
[2-(dibenzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238656
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238776
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351974
ethyl 4-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)acetyl]piperazine-1-carboxylate
CID 23860013
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3292560
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352088
[2-(carbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 4011288
(4-phenylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238987

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 23773662) is [2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is O=C(OCC(=O)n1c2c(c3ccccc31)CCCC2)c1cc2c(s1)CCCC2.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is CKRFSHGDVIDDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c25-22(14-27-23(26)21-13-15-7-1-6-12-20(15)28-21)24-18-10-4-2-8-16(18)17-9-3-5-11-19(17)24/h2,4,8,10,13H,1,3,5-7,9,11-12,14H2.
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 393.51 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 23773662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).