dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate

C22H22ClNO4S — CID 1307447

IUPACdimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(CCc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(C)s1
InChIInChI=1S/C22H22ClNO4S/c1-14-4-9-19(29-14)20-17(21(25)27-2)12-24(13-18(20)22(26)28-3)11-10-15-5-7-16(23)8-6-15/h4-9,12-13,20H,10-11H2,1-3H3
InChIKeyMYQQXGQQNRLXRB-UHFFFAOYSA-N
MW431.94 g/mol
LogP4.47
Rot. Bonds6

About dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate

dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1307447) has the molecular formula C22H22ClNO4S and a molecular weight of 431.94 g/mol. Its IUPAC name is dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1307447
Molecular FormulaC22H22ClNO4S
Molecular Weight431.94 g/mol
Exact Mass431.10
IUPAC Namedimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(CCc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(C)s1
InChIInChI=1S/C22H22ClNO4S/c1-14-4-9-19(29-14)20-17(21(25)27-2)12-24(13-18(20)22(26)28-3)11-10-15-5-7-16(23)8-6-15/h4-9,12-13,20H,10-11H2,1-3H3
InChIKeyMYQQXGQQNRLXRB-UHFFFAOYSA-N
XLogP4.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 2948981
dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(2-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1305328
dimethyl 1-[(4-chlorophenyl)methyl]-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 175446612
dimethyl 4-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4170111
dimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1295292
dimethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4H-pyridine-3,5-dicarboxylate
CID 1295689
dimethyl 1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1262591
methyl 5-[[2-(4-chlorophenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79415366
methyl 2-[2-(4-chlorophenyl)ethylamino]acetate
CID 54033204
dimethyl 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 4591437
methyl 2-[[2-(4-chlorophenyl)ethylamino]methyl]butanoate
CID 115253212
dimethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[(4-chlorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4089026

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate (CID 1307447) is dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(CCc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(C)s1.
What is the InChIKey of dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is MYQQXGQQNRLXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4S/c1-14-4-9-19(29-14)20-17(21(25)27-2)12-24(13-18(20)22(26)28-3)11-10-15-5-7-16(23)8-6-15/h4-9,12-13,20H,10-11H2,1-3H3.
What are the key properties of dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 431.94 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1307447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).