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

C14H14ClNO2S — CID 150726063

IUPAC2-[(8S)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl]acetic acid
SMILESCc1cc2c(CC(=O)O)cc3c(c2s1)[C@H](CCl)CN3
InChIInChI=1S/C14H14ClNO2S/c1-7-2-10-8(4-12(17)18)3-11-13(14(10)19-7)9(5-15)6-16-11/h2-3,9,16H,4-6H2,1H3,(H,17,18)/t9-/m1/s1
InChIKeyJQVURYONOYWXLG-SECBINFHSA-N
MW295.79 g/mol
LogP3.58
Rot. Bonds3

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

2-[(8S)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl]acetic acid (PubChem CID 150726063) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is 2-[(8S)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(8S)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl]acetic acid
PubChem CID150726063
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name2-[(8S)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl]acetic acid
SMILESCc1cc2c(CC(=O)O)cc3c(c2s1)[C@H](CCl)CN3
InChIInChI=1S/C14H14ClNO2S/c1-7-2-10-8(4-12(17)18)3-11-13(14(10)19-7)9(5-15)6-16-11/h2-3,9,16H,4-6H2,1H3,(H,17,18)/t9-/m1/s1
InChIKeyJQVURYONOYWXLG-SECBINFHSA-N
XLogP3.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(8S)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl]acetic acid with MolForge

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Related Compounds

[(8R)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl] acetate
CID 122529735
[8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate
CID 122529719
1-[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]ethanone
CID 122577546
[(1S)-1-(chloromethyl)-8-(2-oxopropyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate
CID 157260371
[4-(chloromethyl)-2-methyl-1-benzothiophen-7-yl]methanol
CID 131145347
1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole
CID 77423433
2-(3,5-dimethylthiophen-2-yl)acetic acid
CID 21260742
methyl (8S)-8-ethyl-4-hydroxy-2-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-1-carboxylate
CID 59274200
2-(5-chloro-2-methylthiophen-3-yl)acetic acid
CID 82656179
(1R)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one;(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-ol
CID 160947631
3,4-dimethyl-2,3-dihydro-1H-indole-6-carboxylic acid
CID 174563030
2-(5-methyl-1,2,3,4-tetrahydroquinolin-4-yl)acetic acid
CID 115023982

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl]acetic acid?
The IUPAC name of 2-[(8S)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl]acetic acid (CID 150726063) is 2-[(8S)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl]acetic acid.
What is the SMILES notation for 2-[(8S)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl]acetic acid?
The canonical SMILES for 2-[(8S)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl]acetic acid is Cc1cc2c(CC(=O)O)cc3c(c2s1)[C@H](CCl)CN3.
What is the InChIKey of 2-[(8S)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl]acetic acid?
The InChIKey is JQVURYONOYWXLG-SECBINFHSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-7-2-10-8(4-12(17)18)3-11-13(14(10)19-7)9(5-15)6-16-11/h2-3,9,16H,4-6H2,1H3,(H,17,18)/t9-/m1/s1.
What are the key properties of 2-[(8S)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl]acetic acid?
2-[(8S)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl]acetic acid has a molecular weight of 295.79 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl]acetic acid is sourced from PubChem (CID 150726063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).