methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

C15H14O3S — CID 2739690

IUPACmethyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)-c1ccc(OC)cc1CC2
InChIInChI=1S/C15H14O3S/c1-17-11-5-6-12-9(7-11)3-4-10-8-13(15(16)18-2)19-14(10)12/h5-8H,3-4H2,1-2H3
InChIKeyCWYQYFSGMAQBRN-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.31
Rot. Bonds2

About methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (PubChem CID 2739690) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
PubChem CID2739690
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Namemethyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)-c1ccc(OC)cc1CC2
InChIInChI=1S/C15H14O3S/c1-17-11-5-6-12-9(7-11)3-4-10-8-13(15(16)18-2)19-14(10)12/h5-8H,3-4H2,1-2H3
InChIKeyCWYQYFSGMAQBRN-UHFFFAOYSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-acetamidoethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 9465617
[(1R)-2-oxocyclohexyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7683716
N-(4-fluorophenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947383
(4,6-diamino-1,3,5-triazin-2-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 8603337
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 8576767
(3-methylphenyl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7428964
N-(2,4-dimethylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947191
N-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947543
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7428721
7-methoxy-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 31335998
N-(2-ethyl-6-methylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7900221
ethyl 4-[2-(7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)oxyacetyl]piperazine-1-carboxylate
CID 17421979

Frequently Asked Questions

What is the IUPAC name of methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The IUPAC name of methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (CID 2739690) is methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.
What is the SMILES notation for methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The canonical SMILES for methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is COC(=O)c1cc2c(s1)-c1ccc(OC)cc1CC2.
What is the InChIKey of methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The InChIKey is CWYQYFSGMAQBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c1-17-11-5-6-12-9(7-11)3-4-10-8-13(15(16)18-2)19-14(10)12/h5-8H,3-4H2,1-2H3.
What are the key properties of methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate has a molecular weight of 274.34 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 2739690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).