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

C14H14ClNO2S — CID 122529735

IUPAC[(8R)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl] acetate
SMILESCC(=O)Oc1cc2c(c3sc(C)cc13)[C@@H](CCl)CN2
InChIInChI=1S/C14H14ClNO2S/c1-7-3-10-12(18-8(2)17)4-11-13(14(10)19-7)9(5-15)6-16-11/h3-4,9,16H,5-6H2,1-2H3/t9-/m0/s1
InChIKeyYGRDBLHSNXKCES-VIFPVBQESA-N
MW295.79 g/mol
LogP3.88
Rot. Bonds2

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

[(8R)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl] acetate (PubChem CID 122529735) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is [(8R)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl] acetate.

Molecular Properties

Compound Name[(8R)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl] acetate
PubChem CID122529735
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name[(8R)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl] acetate
SMILESCC(=O)Oc1cc2c(c3sc(C)cc13)[C@@H](CCl)CN2
InChIInChI=1S/C14H14ClNO2S/c1-7-3-10-12(18-8(2)17)4-11-13(14(10)19-7)9(5-15)6-16-11/h3-4,9,16H,5-6H2,1-2H3/t9-/m0/s1
InChIKeyYGRDBLHSNXKCES-VIFPVBQESA-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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Related Compounds

2-[(8S)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl]acetic acid
CID 150726063
[8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate
CID 122529719
[(1S)-1-(chloromethyl)-8-(2-oxopropyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate
CID 157260371
[(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;hydrochloride
CID 118254331
1-[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]ethanone
CID 122577546
[1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate
CID 175786411
(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylic acid
CID 122529730
[1-(2-chloroethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 145156539
[3-[5-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3,4-thiadiazole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 146247532
(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-ol
CID 10934611
tert-butyl 4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate
CID 145158651
(8-acetyloxy-3,7-dimethyldibenzothiophen-2-yl) acetate
CID 58849633

Frequently Asked Questions

What is the IUPAC name of [(8R)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl] acetate?
The IUPAC name of [(8R)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl] acetate (CID 122529735) is [(8R)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl] acetate.
What is the SMILES notation for [(8R)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl] acetate?
The canonical SMILES for [(8R)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl] acetate is CC(=O)Oc1cc2c(c3sc(C)cc13)[C@@H](CCl)CN2.
What is the InChIKey of [(8R)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl] acetate?
The InChIKey is YGRDBLHSNXKCES-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-7-3-10-12(18-8(2)17)4-11-13(14(10)19-7)9(5-15)6-16-11/h3-4,9,16H,5-6H2,1-2H3/t9-/m0/s1.
What are the key properties of [(8R)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl] acetate?
[(8R)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-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 [(8R)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl] acetate is sourced from PubChem (CID 122529735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).