(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylic acid

C15H14ClNO4S — CID 122529730

IUPAC(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylic acid
SMILESCC(=O)Oc1cc2c(c3c(C)csc13)[C@H](CCl)CN2C(=O)O
InChIInChI=1S/C15H14ClNO4S/c1-7-6-22-14-11(21-8(2)18)3-10-13(12(7)14)9(4-16)5-17(10)15(19)20/h3,6,9H,4-5H2,1-2H3,(H,19,20)/t9-/m1/s1
InChIKeyXIBYZPGDRQPJPR-SECBINFHSA-N
MW339.80 g/mol
LogP3.96
Rot. Bonds2

About (8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylic acid

(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylic acid (PubChem CID 122529730) has the molecular formula C15H14ClNO4S and a molecular weight of 339.80 g/mol. Its IUPAC name is (8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylic acid.

Molecular Properties

Compound Name(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylic acid
PubChem CID122529730
Molecular FormulaC15H14ClNO4S
Molecular Weight339.80 g/mol
Exact Mass339.03
IUPAC Name(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylic acid
SMILESCC(=O)Oc1cc2c(c3c(C)csc13)[C@H](CCl)CN2C(=O)O
InChIInChI=1S/C15H14ClNO4S/c1-7-6-22-14-11(21-8(2)18)3-10-13(12(7)14)9(4-16)5-17(10)15(19)20/h3,6,9H,4-5H2,1-2H3,(H,19,20)/t9-/m1/s1
InChIKeyXIBYZPGDRQPJPR-SECBINFHSA-N
XLogP3.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 53.96
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

tert-butyl 4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate
CID 145158651
[(8S)-6-[4-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[2.1.1]hexane-2-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate
CID 163652321
[8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate
CID 122529719
[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] dihydrogen phosphate
CID 138504130
5-[[8-(chloromethyl)-4-(hydroxymethoxy)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]oxy]-1-[(8S)-8-(chloromethyl)-4-methoxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]pentan-1-one
CID 122582171
[(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] (4-nitrophenyl) carbonate
CID 154632693
(12R,14S)-7-hydroxy-3-methyl-5-thia-10-azatetracyclo[7.5.0.02,6.012,14]tetradeca-1,3,6,8-tetraene-10-carboxylic acid
CID 126485489
[(8R)-8-(chloromethyl)-1-methyl-6-[5-[2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1H-indol-2-yl]-2-oxoethyl]-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] 4-methylpiperazine-1-carboxylate
CID 158861526
[6-[4-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[2.2.2]octane-1-carbonyl]-8-(hydroxymethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate
CID 140917014
[8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-ethoxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate
CID 123400099
[6-[3-[1-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate
CID 118268142
tert-butyl 4-acetyloxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;chloromethane
CID 145158563

Frequently Asked Questions

What is the IUPAC name of (8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylic acid?
The IUPAC name of (8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylic acid (CID 122529730) is (8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylic acid.
What is the SMILES notation for (8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylic acid?
The canonical SMILES for (8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylic acid is CC(=O)Oc1cc2c(c3c(C)csc13)[C@H](CCl)CN2C(=O)O.
What is the InChIKey of (8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylic acid?
The InChIKey is XIBYZPGDRQPJPR-SECBINFHSA-N. The full InChI is InChI=1S/C15H14ClNO4S/c1-7-6-22-14-11(21-8(2)18)3-10-13(12(7)14)9(4-16)5-17(10)15(19)20/h3,6,9H,4-5H2,1-2H3,(H,19,20)/t9-/m1/s1.
What are the key properties of (8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylic acid?
(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylic acid has a molecular weight of 339.80 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylic acid is sourced from PubChem (CID 122529730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).