dimethyl 3-[(3-chloro-1-benzothiophen-2-yl)methoxy]benzene-1,2-dicarboxylate

C19H15ClO5S — CID 66906475

IUPACdimethyl 3-[(3-chloro-1-benzothiophen-2-yl)methoxy]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(OCc2sc3ccccc3c2Cl)c1C(=O)OC
InChIInChI=1S/C19H15ClO5S/c1-23-18(21)12-7-5-8-13(16(12)19(22)24-2)25-10-15-17(20)11-6-3-4-9-14(11)26-15/h3-9H,10H2,1-2H3
InChIKeyDPLXRROZOHQTFS-UHFFFAOYSA-N
MW390.84 g/mol
LogP4.71
Rot. Bonds5

About dimethyl 3-[(3-chloro-1-benzothiophen-2-yl)methoxy]benzene-1,2-dicarboxylate

dimethyl 3-[(3-chloro-1-benzothiophen-2-yl)methoxy]benzene-1,2-dicarboxylate (PubChem CID 66906475) has the molecular formula C19H15ClO5S and a molecular weight of 390.84 g/mol. Its IUPAC name is dimethyl 3-[(3-chloro-1-benzothiophen-2-yl)methoxy]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[(3-chloro-1-benzothiophen-2-yl)methoxy]benzene-1,2-dicarboxylate
PubChem CID66906475
Molecular FormulaC19H15ClO5S
Molecular Weight390.84 g/mol
Exact Mass390.03
IUPAC Namedimethyl 3-[(3-chloro-1-benzothiophen-2-yl)methoxy]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(OCc2sc3ccccc3c2Cl)c1C(=O)OC
InChIInChI=1S/C19H15ClO5S/c1-23-18(21)12-7-5-8-13(16(12)19(22)24-2)25-10-15-17(20)11-6-3-4-9-14(11)26-15/h3-9H,10H2,1-2H3
InChIKeyDPLXRROZOHQTFS-UHFFFAOYSA-N
XLogP4.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.84
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-chloro-1-benzothiophen-2-yl)methoxy]benzamide
CID 39980889
2-[(3-chloro-1-benzothiophen-2-yl)methoxy]-3-methoxy-N,N-dimethylbenzamide
CID 112844132
2-[(3-chloro-1-benzothiophen-2-yl)methoxy]aniline
CID 54909117
(3-chloro-1-benzothiophen-2-yl)methyl 2-chloropyridine-3-carboxylate
CID 24557201
dimethyl 3-(2-amino-2-oxoethoxy)benzene-1,2-dicarboxylate
CID 130178407
dimethyl 3-[(3-bromophenyl)methoxy]benzene-1,2-dicarboxylate
CID 66906596
(3-chloro-1-benzothiophen-2-yl)methyl pyridine-2-carboxylate
CID 24529791
3-chloro-2-[(4-methylsulfonylphenoxy)methyl]-1-benzothiophene
CID 51111305
dimethyl 3-[[4-(hydroxymethyl)phenyl]methoxy]benzene-1,2-dicarboxylate;3-[[4-(hydroxymethyl)phenyl]methoxy]phthalic acid
CID 67336513
methyl 2-chloro-3-ethoxybenzoate
CID 153384236
3-chloro-N-[2-methoxy-6-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 18376667
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[(3-chloro-1-benzothiophen-2-yl)methoxy]benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-[(3-chloro-1-benzothiophen-2-yl)methoxy]benzene-1,2-dicarboxylate (CID 66906475) is dimethyl 3-[(3-chloro-1-benzothiophen-2-yl)methoxy]benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-[(3-chloro-1-benzothiophen-2-yl)methoxy]benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-[(3-chloro-1-benzothiophen-2-yl)methoxy]benzene-1,2-dicarboxylate is COC(=O)c1cccc(OCc2sc3ccccc3c2Cl)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[(3-chloro-1-benzothiophen-2-yl)methoxy]benzene-1,2-dicarboxylate?
The InChIKey is DPLXRROZOHQTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO5S/c1-23-18(21)12-7-5-8-13(16(12)19(22)24-2)25-10-15-17(20)11-6-3-4-9-14(11)26-15/h3-9H,10H2,1-2H3.
What are the key properties of dimethyl 3-[(3-chloro-1-benzothiophen-2-yl)methoxy]benzene-1,2-dicarboxylate?
dimethyl 3-[(3-chloro-1-benzothiophen-2-yl)methoxy]benzene-1,2-dicarboxylate has a molecular weight of 390.84 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[(3-chloro-1-benzothiophen-2-yl)methoxy]benzene-1,2-dicarboxylate is sourced from PubChem (CID 66906475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).