2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol

C16H21NOS2 — CID 115826146

IUPAC2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol
SMILESCc1nc(CC(O)c2cc3c(s2)CCCCC3)sc1C
InChIInChI=1S/C16H21NOS2/c1-10-11(2)19-16(17-10)9-13(18)15-8-12-6-4-3-5-7-14(12)20-15/h8,13,18H,3-7,9H2,1-2H3
InChIKeyPRUVKWQYYABZHJ-UHFFFAOYSA-N
MW307.48 g/mol
LogP4.37
Rot. Bonds3

About 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol

2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol (PubChem CID 115826146) has the molecular formula C16H21NOS2 and a molecular weight of 307.48 g/mol. Its IUPAC name is 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol.

Molecular Properties

Compound Name2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol
PubChem CID115826146
Molecular FormulaC16H21NOS2
Molecular Weight307.48 g/mol
Exact Mass307.11
IUPAC Name2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol
SMILESCc1nc(CC(O)c2cc3c(s2)CCCCC3)sc1C
InChIInChI=1S/C16H21NOS2/c1-10-11(2)19-16(17-10)9-13(18)15-8-12-6-4-3-5-7-14(12)20-15/h8,13,18H,3-7,9H2,1-2H3
InChIKeyPRUVKWQYYABZHJ-UHFFFAOYSA-N
XLogP4.37
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol with MolForge

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Related Compounds

2-(3,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol
CID 114980354
2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol
CID 63016751
2-(4-bromophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol
CID 63518430
2-(4-propan-2-ylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol
CID 115788325
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-fluorophenyl)ethanol
CID 55150651
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-thieno[3,2-b]thiophen-5-ylethanol
CID 115826177
2-(2-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol
CID 63016952
(1R)-3-amino-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-ol
CID 96777587
2-(1-butan-2-ylpyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol
CID 115806455
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-pyridin-3-ylethanol
CID 115832035
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanamine
CID 105019776
4,5,6,7-tetrahydro-1-benzothiophen-2-yl-(2,4,6-trimethylphenyl)methanol
CID 63426285

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol?
The IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol (CID 115826146) is 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol.
What is the SMILES notation for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol?
The canonical SMILES for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol is Cc1nc(CC(O)c2cc3c(s2)CCCCC3)sc1C.
What is the InChIKey of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol?
The InChIKey is PRUVKWQYYABZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS2/c1-10-11(2)19-16(17-10)9-13(18)15-8-12-6-4-3-5-7-14(12)20-15/h8,13,18H,3-7,9H2,1-2H3.
What are the key properties of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol?
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol has a molecular weight of 307.48 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol is sourced from PubChem (CID 115826146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).