ethyl 6-[2-(5-chloro-2-hydroxyphenyl)cyclopenten-1-yl]-3-methylsulfanylpyridine-2-carboxylate

C20H20ClNO3S — CID 135979833

IUPACethyl 6-[2-(5-chloro-2-hydroxyphenyl)cyclopenten-1-yl]-3-methylsulfanylpyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C2=C(c3cc(Cl)ccc3O)CCC2)ccc1SC
InChIInChI=1S/C20H20ClNO3S/c1-3-25-20(24)19-18(26-2)10-8-16(22-19)14-6-4-5-13(14)15-11-12(21)7-9-17(15)23/h7-11,23H,3-6H2,1-2H3
InChIKeyYMGDSWNWLLPFMN-UHFFFAOYSA-N
MW389.90 g/mol
LogP5.43
Rot. Bonds5

About ethyl 6-[2-(5-chloro-2-hydroxyphenyl)cyclopenten-1-yl]-3-methylsulfanylpyridine-2-carboxylate

ethyl 6-[2-(5-chloro-2-hydroxyphenyl)cyclopenten-1-yl]-3-methylsulfanylpyridine-2-carboxylate (PubChem CID 135979833) has the molecular formula C20H20ClNO3S and a molecular weight of 389.90 g/mol. Its IUPAC name is ethyl 6-[2-(5-chloro-2-hydroxyphenyl)cyclopenten-1-yl]-3-methylsulfanylpyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-(5-chloro-2-hydroxyphenyl)cyclopenten-1-yl]-3-methylsulfanylpyridine-2-carboxylate
PubChem CID135979833
Molecular FormulaC20H20ClNO3S
Molecular Weight389.90 g/mol
Exact Mass389.09
IUPAC Nameethyl 6-[2-(5-chloro-2-hydroxyphenyl)cyclopenten-1-yl]-3-methylsulfanylpyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C2=C(c3cc(Cl)ccc3O)CCC2)ccc1SC
InChIInChI=1S/C20H20ClNO3S/c1-3-25-20(24)19-18(26-2)10-8-16(22-19)14-6-4-5-13(14)15-11-12(21)7-9-17(15)23/h7-11,23H,3-6H2,1-2H3
InChIKeyYMGDSWNWLLPFMN-UHFFFAOYSA-N
XLogP5.43
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.90
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-(5-chloro-2-hydroxyphenyl)cyclopenten-1-yl]pyridine-3-carboxylate
CID 135979841
ethyl 4-amino-3-chloro-6-(2,4-dichlorophenyl)pyridine-2-carboxylate
CID 22677283
ethyl 5-(5-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 59291414
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 1-[(5-chloro-2-hydroxyphenyl)-methylsulfanylmethyl]-5-methylpyrazole-3-carboxylate
CID 163733441
ethyl 6-chloro-4-hydroxynaphthalene-2-carboxylate
CID 73013854
ethyl 5-chloro-2-propylsulfanylbenzoate
CID 82553574
ethyl 5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylate
CID 58887622
ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 6-chloro-3-ethylsulfanylquinoline-2-carboxylate
CID 159825970
ethyl 5-(2-amino-4-chlorobenzoyl)-2H-triazole-4-carboxylate
CID 18358857
ethyl 3-[(5-chloro-2-hydroxyphenyl)methyl]pyridine-2-carboxylate
CID 69459643
6-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-3-methylpyridine-2-carboxylic acid
CID 68931165

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-(5-chloro-2-hydroxyphenyl)cyclopenten-1-yl]-3-methylsulfanylpyridine-2-carboxylate?
The IUPAC name of ethyl 6-[2-(5-chloro-2-hydroxyphenyl)cyclopenten-1-yl]-3-methylsulfanylpyridine-2-carboxylate (CID 135979833) is ethyl 6-[2-(5-chloro-2-hydroxyphenyl)cyclopenten-1-yl]-3-methylsulfanylpyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[2-(5-chloro-2-hydroxyphenyl)cyclopenten-1-yl]-3-methylsulfanylpyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[2-(5-chloro-2-hydroxyphenyl)cyclopenten-1-yl]-3-methylsulfanylpyridine-2-carboxylate is CCOC(=O)c1nc(C2=C(c3cc(Cl)ccc3O)CCC2)ccc1SC.
What is the InChIKey of ethyl 6-[2-(5-chloro-2-hydroxyphenyl)cyclopenten-1-yl]-3-methylsulfanylpyridine-2-carboxylate?
The InChIKey is YMGDSWNWLLPFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3S/c1-3-25-20(24)19-18(26-2)10-8-16(22-19)14-6-4-5-13(14)15-11-12(21)7-9-17(15)23/h7-11,23H,3-6H2,1-2H3.
What are the key properties of ethyl 6-[2-(5-chloro-2-hydroxyphenyl)cyclopenten-1-yl]-3-methylsulfanylpyridine-2-carboxylate?
ethyl 6-[2-(5-chloro-2-hydroxyphenyl)cyclopenten-1-yl]-3-methylsulfanylpyridine-2-carboxylate has a molecular weight of 389.90 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-(5-chloro-2-hydroxyphenyl)cyclopenten-1-yl]-3-methylsulfanylpyridine-2-carboxylate is sourced from PubChem (CID 135979833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).