[8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate

C14H14ClNO2S — CID 122529719

IUPAC[8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate
SMILESCC(=O)Oc1cc2c(c3c(C)csc13)C(CCl)CN2
InChIInChI=1S/C14H14ClNO2S/c1-7-6-19-14-11(18-8(2)17)3-10-13(12(7)14)9(4-15)5-16-10/h3,6,9,16H,4-5H2,1-2H3
InChIKeyLYPDJRAQIMRQJL-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.88
Rot. Bonds2

About [8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate

[8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate (PubChem CID 122529719) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is [8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate.

Molecular Properties

Compound Name[8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate
PubChem CID122529719
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name[8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate
SMILESCC(=O)Oc1cc2c(c3c(C)csc13)C(CCl)CN2
InChIInChI=1S/C14H14ClNO2S/c1-7-6-19-14-11(18-8(2)17)3-10-13(12(7)14)9(4-15)5-16-10/h3,6,9,16H,4-5H2,1-2H3
InChIKeyLYPDJRAQIMRQJL-UHFFFAOYSA-N
XLogP3.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate?
The IUPAC name of [8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate (CID 122529719) is [8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate.
What is the SMILES notation for [8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate?
The canonical SMILES for [8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate is CC(=O)Oc1cc2c(c3c(C)csc13)C(CCl)CN2.
What is the InChIKey of [8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate?
The InChIKey is LYPDJRAQIMRQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-7-6-19-14-11(18-8(2)17)3-10-13(12(7)14)9(4-15)5-16-10/h3,6,9,16H,4-5H2,1-2H3.
What are the key properties of [8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate?
[8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate has a molecular weight of 295.79 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate is sourced from PubChem (CID 122529719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).