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

C14H19ClO2S — CID 112749502

IUPAC2-(3-chlorothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone
SMILESCOC1(C(=O)Cc2sccc2Cl)CCCCCC1
InChIInChI=1S/C14H19ClO2S/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
InChIKeyVAUPJISZKPLZNE-UHFFFAOYSA-N
MW286.82 g/mol
LogP4.25
Rot. Bonds4

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

2-(3-chlorothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone (PubChem CID 112749502) has the molecular formula C14H19ClO2S and a molecular weight of 286.82 g/mol. Its IUPAC name is 2-(3-chlorothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone.

Molecular Properties

Compound Name2-(3-chlorothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone
PubChem CID112749502
Molecular FormulaC14H19ClO2S
Molecular Weight286.82 g/mol
Exact Mass286.08
IUPAC Name2-(3-chlorothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone
SMILESCOC1(C(=O)Cc2sccc2Cl)CCCCCC1
InChIInChI=1S/C14H19ClO2S/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
InChIKeyVAUPJISZKPLZNE-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.82
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone?
The IUPAC name of 2-(3-chlorothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone (CID 112749502) is 2-(3-chlorothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone.
What is the SMILES notation for 2-(3-chlorothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone?
The canonical SMILES for 2-(3-chlorothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone is COC1(C(=O)Cc2sccc2Cl)CCCCCC1.
What is the InChIKey of 2-(3-chlorothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone?
The InChIKey is VAUPJISZKPLZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2S/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-chlorothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone?
2-(3-chlorothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone has a molecular weight of 286.82 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone is sourced from PubChem (CID 112749502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).