methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

C11H14O2S — CID 3506281

IUPACmethyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C11H14O2S/c1-13-11(12)10-7-8-5-3-2-4-6-9(8)14-10/h7H,2-6H2,1H3
InChIKeyPLQMUBVWWLPTGG-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.80
Rot. Bonds1

About methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (PubChem CID 3506281) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
PubChem CID3506281
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Namemethyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C11H14O2S/c1-13-11(12)10-7-8-5-3-2-4-6-9(8)14-10/h7H,2-6H2,1H3
InChIKeyPLQMUBVWWLPTGG-UHFFFAOYSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate
CID 131270641
(4-methoxycarbonylphenyl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623818
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 25236556
tert-butyl N-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamate
CID 71944256
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352043
methyl 5-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-3-carboxylate
CID 19615826
N'-(3,5-dimethoxybenzoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 24643157
methyl 5-methoxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)benzoate
CID 51125904
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 15945194
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7043385

Frequently Asked Questions

What is the IUPAC name of methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The IUPAC name of methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (CID 3506281) is methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The canonical SMILES for methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is COC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The InChIKey is PLQMUBVWWLPTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-13-11(12)10-7-8-5-3-2-4-6-9(8)14-10/h7H,2-6H2,1H3.
What are the key properties of methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate has a molecular weight of 210.30 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is sourced from PubChem (CID 3506281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).