tert-butyl 5-chloro-6-methoxy-1-benzothiophene-2-carboxylate

C14H15ClO3S — CID 134395742

IUPACtert-butyl 5-chloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1cc2sc(C(=O)OC(C)(C)C)cc2cc1Cl
InChIInChI=1S/C14H15ClO3S/c1-14(2,3)18-13(16)12-6-8-5-9(15)10(17-4)7-11(8)19-12/h5-7H,1-4H3
InChIKeyCUIXIORVNZZIGB-UHFFFAOYSA-N
MW298.79 g/mol
LogP4.52
Rot. Bonds2

About tert-butyl 5-chloro-6-methoxy-1-benzothiophene-2-carboxylate

tert-butyl 5-chloro-6-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 134395742) has the molecular formula C14H15ClO3S and a molecular weight of 298.79 g/mol. Its IUPAC name is tert-butyl 5-chloro-6-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-6-methoxy-1-benzothiophene-2-carboxylate
PubChem CID134395742
Molecular FormulaC14H15ClO3S
Molecular Weight298.79 g/mol
Exact Mass298.04
IUPAC Nametert-butyl 5-chloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1cc2sc(C(=O)OC(C)(C)C)cc2cc1Cl
InChIInChI=1S/C14H15ClO3S/c1-14(2,3)18-13(16)12-6-8-5-9(15)10(17-4)7-11(8)19-12/h5-7H,1-4H3
InChIKeyCUIXIORVNZZIGB-UHFFFAOYSA-N
XLogP4.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(5-chloro-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate
CID 134416795
methyl 5-hydroxy-6-methoxy-1-benzothiophene-2-carboxylate
CID 131431329
methyl 5-fluoro-6-methoxy-1-benzothiophene-2-carboxylate
CID 162421029
bromozinc(1+);tert-butyl propanoate;6-chloro-5-methoxy-1-benzothiophene-2-carboxylic acid;4-(6-chloro-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 160541555
tert-butyl 5-formyl-1-benzothiophene-2-carboxylate
CID 168980989
5,6-dimethoxy-2-[(2E,5Z)-5-[(2-methylpropan-2-yl)oxy]hepta-2,5-dien-3-yl]-1-benzothiophene
CID 142319741
6-chloro-5-methoxy-1-benzothiophen-2-ol
CID 131034383
tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate
CID 119081516
tert-butyl 3-chloronaphthalene-2-carboxylate
CID 133063668
tert-butyl 2-carbamoylthieno[2,3-b]thiophene-5-carboxylate
CID 133062598
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508520
tert-butyl 4-(5-butoxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoate;tert-butyl 4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoate
CID 158239874

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of tert-butyl 5-chloro-6-methoxy-1-benzothiophene-2-carboxylate (CID 134395742) is tert-butyl 5-chloro-6-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-6-methoxy-1-benzothiophene-2-carboxylate is COc1cc2sc(C(=O)OC(C)(C)C)cc2cc1Cl.
What is the InChIKey of tert-butyl 5-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is CUIXIORVNZZIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO3S/c1-14(2,3)18-13(16)12-6-8-5-9(15)10(17-4)7-11(8)19-12/h5-7H,1-4H3.
What are the key properties of tert-butyl 5-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
tert-butyl 5-chloro-6-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 298.79 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-6-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 134395742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).