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

C11H14O3S — CID 71724130

IUPACmethyl 4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-5-carboxylate
SMILESCOC(=O)C1CCCc2sccc2C1O
InChIInChI=1S/C11H14O3S/c1-14-11(13)8-3-2-4-9-7(10(8)12)5-6-15-9/h5-6,8,10,12H,2-4H2,1H3
InChIKeyRTHWZBYBNACRSE-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.91
Rot. Bonds1

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

methyl 4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-5-carboxylate (PubChem CID 71724130) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is methyl 4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-5-carboxylate
PubChem CID71724130
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Namemethyl 4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-5-carboxylate
SMILESCOC(=O)C1CCCc2sccc2C1O
InChIInChI=1S/C11H14O3S/c1-14-11(13)8-3-2-4-9-7(10(8)12)5-6-15-9/h5-6,8,10,12H,2-4H2,1H3
InChIKeyRTHWZBYBNACRSE-UHFFFAOYSA-N
XLogP1.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate
CID 62840360
(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
CID 92977551
propan-2-yl N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamate
CID 116655659
(2-methylcyclopentyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
CID 107179387
4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
3-[methyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanoic acid
CID 65063004
methyl 1,5-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 115033200
methyl 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate
CID 55121918
2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
CID 105113140
2-amino-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide
CID 62844385
N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide
CID 125142184
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanamide
CID 62840901

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-5-carboxylate?
The IUPAC name of methyl 4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-5-carboxylate (CID 71724130) is methyl 4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-5-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-5-carboxylate?
The canonical SMILES for methyl 4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-5-carboxylate is COC(=O)C1CCCc2sccc2C1O.
What is the InChIKey of methyl 4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-5-carboxylate?
The InChIKey is RTHWZBYBNACRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-14-11(13)8-3-2-4-9-7(10(8)12)5-6-15-9/h5-6,8,10,12H,2-4H2,1H3.
What are the key properties of methyl 4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-5-carboxylate?
methyl 4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-5-carboxylate has a molecular weight of 226.30 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-5-carboxylate is sourced from PubChem (CID 71724130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).