methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(4-propan-2-yloxyphenyl)sulfinyl-1,4-dihydropyridine-3-carboxylate

C24H26ClNO4S — CID 19835206

IUPACmethyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(4-propan-2-yloxyphenyl)sulfinyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(S(=O)c2ccc(OC(C)C)cc2)C1c1ccccc1Cl
InChIInChI=1S/C24H26ClNO4S/c1-14(2)30-17-10-12-18(13-11-17)31(28)23-16(4)26-15(3)21(24(27)29-5)22(23)19-8-6-7-9-20(19)25/h6-14,22,26H,1-5H3
InChIKeyLLXKHQKNKZLTMD-UHFFFAOYSA-N
MW460.00 g/mol
LogP5.30
Rot. Bonds6

About methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(4-propan-2-yloxyphenyl)sulfinyl-1,4-dihydropyridine-3-carboxylate

methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(4-propan-2-yloxyphenyl)sulfinyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 19835206) has the molecular formula C24H26ClNO4S and a molecular weight of 460.00 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(4-propan-2-yloxyphenyl)sulfinyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(4-propan-2-yloxyphenyl)sulfinyl-1,4-dihydropyridine-3-carboxylate
PubChem CID19835206
Molecular FormulaC24H26ClNO4S
Molecular Weight460.00 g/mol
Exact Mass459.13
IUPAC Namemethyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(4-propan-2-yloxyphenyl)sulfinyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(S(=O)c2ccc(OC(C)C)cc2)C1c1ccccc1Cl
InChIInChI=1S/C24H26ClNO4S/c1-14(2)30-17-10-12-18(13-11-17)31(28)23-16(4)26-15(3)21(24(27)29-5)22(23)19-8-6-7-9-20(19)25/h6-14,22,26H,1-5H3
InChIKeyLLXKHQKNKZLTMD-UHFFFAOYSA-N
XLogP5.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.00
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(4-propan-2-yloxyphenyl)sulfinyl-1,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(4-propan-2-yloxyphenyl)sulfonyl-1,4-dihydropyridine-3-carboxylate
CID 19835231
5-O-(1-cyanoethyl) 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923856
methyl (4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 6549459
5-O-[1-[5-(dimethylamino)furan-2-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70064998
5-O-(2-methoxy-2-phenylethyl) 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923802
methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-[4-(1-propoxyethoxy)phenyl]sulfonyl-1,4-dihydropyridine-3-carboxylate
CID 19835210
methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 19816797
5-O-methyl 3-O-propan-2-yl (4R)-4-(2-chlorophenyl)-2-methyl-6-[(Z)-3-oxobut-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 92857308
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 143117884
CID 70585326
CID 70585326
3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4R)-4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 86338878
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 169440420

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(4-propan-2-yloxyphenyl)sulfinyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(4-propan-2-yloxyphenyl)sulfinyl-1,4-dihydropyridine-3-carboxylate (CID 19835206) is methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(4-propan-2-yloxyphenyl)sulfinyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(4-propan-2-yloxyphenyl)sulfinyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(4-propan-2-yloxyphenyl)sulfinyl-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(S(=O)c2ccc(OC(C)C)cc2)C1c1ccccc1Cl.
What is the InChIKey of methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(4-propan-2-yloxyphenyl)sulfinyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is LLXKHQKNKZLTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO4S/c1-14(2)30-17-10-12-18(13-11-17)31(28)23-16(4)26-15(3)21(24(27)29-5)22(23)19-8-6-7-9-20(19)25/h6-14,22,26H,1-5H3.
What are the key properties of methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(4-propan-2-yloxyphenyl)sulfinyl-1,4-dihydropyridine-3-carboxylate?
methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(4-propan-2-yloxyphenyl)sulfinyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 460.00 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(4-propan-2-yloxyphenyl)sulfinyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 19835206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).