2-(3-bromothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone

C14H19BrO2S — CID 116750399

IUPAC2-(3-bromothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone
SMILESCOC1(C(=O)Cc2sccc2Br)CCCCCC1
InChIInChI=1S/C14H19BrO2S/c1-17-14(7-4-2-3-5-8-14)13(16)10-12-11(15)6-9-18-12/h6,9H,2-5,7-8,10H2,1H3
InChIKeyVZYNXEQESQVNPC-UHFFFAOYSA-N
MW331.28 g/mol
LogP4.36
Rot. Bonds4

About 2-(3-bromothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone

2-(3-bromothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone (PubChem CID 116750399) has the molecular formula C14H19BrO2S and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone
PubChem CID116750399
Molecular FormulaC14H19BrO2S
Molecular Weight331.28 g/mol
Exact Mass330.03
IUPAC Name2-(3-bromothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone
SMILESCOC1(C(=O)Cc2sccc2Br)CCCCCC1
InChIInChI=1S/C14H19BrO2S/c1-17-14(7-4-2-3-5-8-14)13(16)10-12-11(15)6-9-18-12/h6,9H,2-5,7-8,10H2,1H3
InChIKeyVZYNXEQESQVNPC-UHFFFAOYSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-bromothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chlorothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone
CID 112749502
2-(3-bromothiophen-2-yl)-1-(1-hydroxycyclohexyl)ethanone
CID 103449535
2-(3-bromothiophen-2-yl)-1-[1-(diethylamino)cyclopentyl]ethanone
CID 79070320
2-(3-bromothiophen-2-yl)-1-(2-methylpyrrolidin-2-yl)ethanone
CID 116580567
2-(3-bromothiophen-2-yl)-1-(3-ethylpiperidin-3-yl)ethanone
CID 116568661
1-(1-methoxycyclobutyl)-2-(1,3-thiazol-2-yl)ethanone
CID 116706920
2-(2-bromo-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone
CID 116750542
1-(1-methoxycyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 116748212
2-(4-bromothiophen-2-yl)-1-(1-methoxycyclobutyl)ethanone
CID 116706997
2-(3-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
CID 106982360
2-(4-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone
CID 116750408
1-(1-methoxycyclopentyl)-2-pyridin-4-ylethanone
CID 104610156

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone?
The IUPAC name of 2-(3-bromothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone (CID 116750399) is 2-(3-bromothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone is COC1(C(=O)Cc2sccc2Br)CCCCCC1.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone?
The InChIKey is VZYNXEQESQVNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2S/c1-17-14(7-4-2-3-5-8-14)13(16)10-12-11(15)6-9-18-12/h6,9H,2-5,7-8,10H2,1H3.
What are the key properties of 2-(3-bromothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone?
2-(3-bromothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone has a molecular weight of 331.28 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone is sourced from PubChem (CID 116750399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).