(3-bromo-4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone

C17H17BrO2S — CID 43463349

IUPAC(3-bromo-4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
SMILESCOc1ccc(C(=O)c2cc3c(s2)CCCCC3)cc1Br
InChIInChI=1S/C17H17BrO2S/c1-20-14-8-7-12(9-13(14)18)17(19)16-10-11-5-3-2-4-6-15(11)21-16/h7-10H,2-6H2,1H3
InChIKeyGBMIAUGUAGIRAJ-UHFFFAOYSA-N
MW365.29 g/mol
LogP5.02
Rot. Bonds3

About (3-bromo-4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone

(3-bromo-4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (PubChem CID 43463349) has the molecular formula C17H17BrO2S and a molecular weight of 365.29 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
PubChem CID43463349
Molecular FormulaC17H17BrO2S
Molecular Weight365.29 g/mol
Exact Mass364.01
IUPAC Name(3-bromo-4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
SMILESCOc1ccc(C(=O)c2cc3c(s2)CCCCC3)cc1Br
InChIInChI=1S/C17H17BrO2S/c1-20-14-8-7-12(9-13(14)18)17(19)16-10-11-5-3-2-4-6-15(11)21-16/h7-10H,2-6H2,1H3
InChIKeyGBMIAUGUAGIRAJ-UHFFFAOYSA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.29
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3-bromo-4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone with MolForge

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Related Compounds

(3-chloro-4-methoxyphenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 43463341
2-(3-bromo-4-methoxyphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone
CID 114964713
(3,4-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43463390
(5-bromo-4-fluoro-2-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 103394122
(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43463780
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4,5-dimethoxy-2-methylphenyl)methanone
CID 43626590
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-methylphenyl)methanone
CID 43463038
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
(3-bromo-4-ethoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 104656925
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462691
N-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 1245255
(3-propylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 115812162

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The IUPAC name of (3-bromo-4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (CID 43463349) is (3-bromo-4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone is COc1ccc(C(=O)c2cc3c(s2)CCCCC3)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The InChIKey is GBMIAUGUAGIRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO2S/c1-20-14-8-7-12(9-13(14)18)17(19)16-10-11-5-3-2-4-6-15(11)21-16/h7-10H,2-6H2,1H3.
What are the key properties of (3-bromo-4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
(3-bromo-4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone has a molecular weight of 365.29 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone is sourced from PubChem (CID 43463349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).