methyl 6-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiole-2-carboxylate

C18H17ClO5S2 — CID 68542571

IUPACmethyl 6-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiole-2-carboxylate
SMILESCOC(=O)c1sc2c(sc3cc(Cl)ccc32)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C18H17ClO5S2/c1-18(2,3)24-12(20)8-23-13-15-14(26-16(13)17(21)22-4)10-6-5-9(19)7-11(10)25-15/h5-7H,8H2,1-4H3
InChIKeyHVVMPYDUCQBXJR-UHFFFAOYSA-N
MW412.92 g/mol
LogP5.28
Rot. Bonds4

About methyl 6-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiole-2-carboxylate

methyl 6-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiole-2-carboxylate (PubChem CID 68542571) has the molecular formula C18H17ClO5S2 and a molecular weight of 412.92 g/mol. Its IUPAC name is methyl 6-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiole-2-carboxylate
PubChem CID68542571
Molecular FormulaC18H17ClO5S2
Molecular Weight412.92 g/mol
Exact Mass412.02
IUPAC Namemethyl 6-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiole-2-carboxylate
SMILESCOC(=O)c1sc2c(sc3cc(Cl)ccc32)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C18H17ClO5S2/c1-18(2,3)24-12(20)8-23-13-15-14(26-16(13)17(21)22-4)10-6-5-9(19)7-11(10)25-15/h5-7H,8H2,1-4H3
InChIKeyHVVMPYDUCQBXJR-UHFFFAOYSA-N
XLogP5.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 6-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiole-2-carboxylate with MolForge

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Related Compounds

6-O-tert-butyl 2-O-methyl 3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2,6-dicarboxylate
CID 68546606
methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 68922961
2,7-dichloro-[1]benzothiolo[3,2-b][1]benzothiole
CID 12549782
tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate
CID 86631069
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
methyl 6-chloro-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]isoquinoline-3-carboxylate
CID 71283567
[2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3962744
methyl 4-bromo-5-[4-(methanesulfonamido)phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68835396
methyl 4-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]thiophene-2-carboxylate
CID 68835995
tert-butyl 2-(2,4-dichloro-6-formylphenoxy)acetate
CID 18353685
methyl 6-chloro-2-(trifluoromethylsulfonyloxy)-1-benzothiophene-3-carboxylate
CID 87491517
tert-butyl 2-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]acetate
CID 71201371

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiole-2-carboxylate?
The IUPAC name of methyl 6-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiole-2-carboxylate (CID 68542571) is methyl 6-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiole-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiole-2-carboxylate?
The canonical SMILES for methyl 6-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiole-2-carboxylate is COC(=O)c1sc2c(sc3cc(Cl)ccc32)c1OCC(=O)OC(C)(C)C.
What is the InChIKey of methyl 6-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiole-2-carboxylate?
The InChIKey is HVVMPYDUCQBXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO5S2/c1-18(2,3)24-12(20)8-23-13-15-14(26-16(13)17(21)22-4)10-6-5-9(19)7-11(10)25-15/h5-7H,8H2,1-4H3.
What are the key properties of methyl 6-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiole-2-carboxylate?
methyl 6-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiole-2-carboxylate has a molecular weight of 412.92 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thieno[3,2-b][1]benzothiole-2-carboxylate is sourced from PubChem (CID 68542571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).