methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(2-cyanoacetyl)thiophene-2-carboxylate

C17H14ClNO4S — CID 66730324

IUPACmethyl 3-[1-(2-chlorophenyl)ethoxy]-5-(2-cyanoacetyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(=O)CC#N)cc1OC(C)c1ccccc1Cl
InChIInChI=1S/C17H14ClNO4S/c1-10(11-5-3-4-6-12(11)18)23-14-9-15(13(20)7-8-19)24-16(14)17(21)22-2/h3-6,9-10H,7H2,1-2H3
InChIKeyXSYYYVVMCODTCY-UHFFFAOYSA-N
MW363.82 g/mol
LogP4.42
Rot. Bonds6

About methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(2-cyanoacetyl)thiophene-2-carboxylate

methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(2-cyanoacetyl)thiophene-2-carboxylate (PubChem CID 66730324) has the molecular formula C17H14ClNO4S and a molecular weight of 363.82 g/mol. Its IUPAC name is methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(2-cyanoacetyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(2-chlorophenyl)ethoxy]-5-(2-cyanoacetyl)thiophene-2-carboxylate
PubChem CID66730324
Molecular FormulaC17H14ClNO4S
Molecular Weight363.82 g/mol
Exact Mass363.03
IUPAC Namemethyl 3-[1-(2-chlorophenyl)ethoxy]-5-(2-cyanoacetyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(=O)CC#N)cc1OC(C)c1ccccc1Cl
InChIInChI=1S/C17H14ClNO4S/c1-10(11-5-3-4-6-12(11)18)23-14-9-15(13(20)7-8-19)24-16(14)17(21)22-2/h3-6,9-10H,7H2,1-2H3
InChIKeyXSYYYVVMCODTCY-UHFFFAOYSA-N
XLogP4.42
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[1-(2-chlorophenyl)ethoxy]-5-imidazol-1-ylthiophene-2-carboxylate
CID 59553958
methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate
CID 76582596
methyl 5-[6-amino-3-(3-chlorophenyl)-1,2-dihydropyridin-5-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate
CID 143587377
methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(5-phenylbenzimidazol-1-yl)thiophene-2-carboxylate
CID 69094517
methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(1,5-dichloropentan-3-yloxy)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate
CID 143424762
methyl 5-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate
CID 68766276
methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate
CID 59821045
3-[(1R)-1-(2-chlorophenyl)ethoxy]thiophene-2-carboxamide
CID 141145970
methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate
CID 59821142
methyl 5-(2-amino-5-ethylanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
CID 89371825
2-methylpropyl 4-[1-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]ethenyl]piperidine-1-carboxylate
CID 69274479
methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[8-(4-hydroxybutylsulfanylmethyl)-4,5-dihydro-1-benzazepin-1-yl]thiophene-2-carboxylate
CID 143424665

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(2-cyanoacetyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(2-cyanoacetyl)thiophene-2-carboxylate (CID 66730324) is methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(2-cyanoacetyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(2-cyanoacetyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(2-cyanoacetyl)thiophene-2-carboxylate is COC(=O)c1sc(C(=O)CC#N)cc1OC(C)c1ccccc1Cl.
What is the InChIKey of methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(2-cyanoacetyl)thiophene-2-carboxylate?
The InChIKey is XSYYYVVMCODTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4S/c1-10(11-5-3-4-6-12(11)18)23-14-9-15(13(20)7-8-19)24-16(14)17(21)22-2/h3-6,9-10H,7H2,1-2H3.
What are the key properties of methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(2-cyanoacetyl)thiophene-2-carboxylate?
methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(2-cyanoacetyl)thiophene-2-carboxylate has a molecular weight of 363.82 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(2-cyanoacetyl)thiophene-2-carboxylate is sourced from PubChem (CID 66730324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).