tert-butyl 4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate

C19H22ClNO4S — CID 145158651

IUPACtert-butyl 4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate
SMILESCC(=O)Oc1cc2c(c3c(C)csc13)C(CCl)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C19H22ClNO4S/c1-10-9-26-17-14(24-11(2)22)6-13-16(15(10)17)12(7-20)8-21(13)18(23)25-19(3,4)5/h6,9,12H,7-8H2,1-5H3
InChIKeyYRUSSGPNOZTWDL-UHFFFAOYSA-N
MW395.91 g/mol
LogP5.21
Rot. Bonds2

About tert-butyl 4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate

tert-butyl 4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate (PubChem CID 145158651) has the molecular formula C19H22ClNO4S and a molecular weight of 395.91 g/mol. Its IUPAC name is tert-butyl 4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate
PubChem CID145158651
Molecular FormulaC19H22ClNO4S
Molecular Weight395.91 g/mol
Exact Mass395.10
IUPAC Nametert-butyl 4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate
SMILESCC(=O)Oc1cc2c(c3c(C)csc13)C(CCl)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C19H22ClNO4S/c1-10-9-26-17-14(24-11(2)22)6-13-16(15(10)17)12(7-20)8-21(13)18(23)25-19(3,4)5/h6,9,12H,7-8H2,1-5H3
InChIKeyYRUSSGPNOZTWDL-UHFFFAOYSA-N
XLogP5.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.91
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylic acid
CID 122529730
[(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
tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 15485854
tert-butyl 4-acetyloxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;chloromethane
CID 145158563
[8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate
CID 122529719
[(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
[(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
[(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate;3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid;bis(tert-butyl (8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate);tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate;dibenzyl [(8S)-6-(3-carbonochloridoylbicyclo[1.1.1]pentane-1-carbonyl)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] phosphate;dibenzyl [(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] phosphate;3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate
CID 161366818
tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 11212678
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
tert-butyl (1S)-1-(chloromethyl)-6-(hydroxymethyl)-5-(methoxymethoxy)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 10573469
tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-2H-pyrrolo[3,2-e]indazole-6-carboxylate
CID 100942015

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate?
The IUPAC name of tert-butyl 4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate (CID 145158651) is tert-butyl 4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate.
What is the SMILES notation for tert-butyl 4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate?
The canonical SMILES for tert-butyl 4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate is CC(=O)Oc1cc2c(c3c(C)csc13)C(CCl)CN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate?
The InChIKey is YRUSSGPNOZTWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO4S/c1-10-9-26-17-14(24-11(2)22)6-13-16(15(10)17)12(7-20)8-21(13)18(23)25-19(3,4)5/h6,9,12H,7-8H2,1-5H3.
What are the key properties of tert-butyl 4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate?
tert-butyl 4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate has a molecular weight of 395.91 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate is sourced from PubChem (CID 145158651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).