methyl (6S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C20H18Cl2N2O4S — CID 25327662

IUPACmethyl (6S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=S)N[C@H]1c1cc(Cl)c(O)c(OC)c1
InChIInChI=1S/C20H18Cl2N2O4S/c1-10-16(19(26)28-3)17(11-8-14(22)18(25)15(9-11)27-2)23-20(29)24(10)13-6-4-12(21)5-7-13/h4-9,17,25H,1-3H3,(H,23,29)/t17-/m0/s1
InChIKeyOCWLHAADMHZYDD-KRWDZBQOSA-N
MW453.35 g/mol
LogP4.59
Rot. Bonds4

About methyl (6S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 25327662) has the molecular formula C20H18Cl2N2O4S and a molecular weight of 453.35 g/mol. Its IUPAC name is methyl (6S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID25327662
Molecular FormulaC20H18Cl2N2O4S
Molecular Weight453.35 g/mol
Exact Mass452.04
IUPAC Namemethyl (6S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=S)N[C@H]1c1cc(Cl)c(O)c(OC)c1
InChIInChI=1S/C20H18Cl2N2O4S/c1-10-16(19(26)28-3)17(11-8-14(22)18(25)15(9-11)27-2)23-20(29)24(10)13-6-4-12(21)5-7-13/h4-9,17,25H,1-3H3,(H,23,29)/t17-/m0/s1
InChIKeyOCWLHAADMHZYDD-KRWDZBQOSA-N
XLogP4.59
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl (6R)-3-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 41464567
methyl 3-(3-fluoro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 22108568
methyl (6S)-3-(4-chlorophenyl)-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25354624
methyl (6S)-3-(4-chlorophenyl)-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650862
methyl 3-(3-chloro-4-fluorophenyl)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42935286
methyl (6R)-6-(3,4-difluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863593
methyl (6R)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25352996
methyl (6R)-4-methyl-6-(3-methylphenyl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970083
methyl (6S)-3-(4-methoxyphenyl)-6-(4-methoxy-3-propoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 41463397
methyl (6S)-4-methyl-3-(4-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970050
methyl 3-(3-bromophenyl)-6-(4-hydroxy-3-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 22108649
[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528791

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 25327662) is methyl (6S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=S)N[C@H]1c1cc(Cl)c(O)c(OC)c1.
What is the InChIKey of methyl (6S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is OCWLHAADMHZYDD-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18Cl2N2O4S/c1-10-16(19(26)28-3)17(11-8-14(22)18(25)15(9-11)27-2)23-20(29)24(10)13-6-4-12(21)5-7-13/h4-9,17,25H,1-3H3,(H,23,29)/t17-/m0/s1.
What are the key properties of methyl (6S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 453.35 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 25327662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).