4-[[(4S)-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanylmethyl]benzoic acid

C24H26N2O6S — CID 124531678

IUPAC4-[[(4S)-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESCCOC(=O)C1=C(C)NC(SCc2ccc(C(=O)O)cc2)=N[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H26N2O6S/c1-5-32-23(29)20-14(2)25-24(33-13-15-6-8-16(9-7-15)22(27)28)26-21(20)17-10-11-18(30-3)19(12-17)31-4/h6-12,21H,5,13H2,1-4H3,(H,25,26)(H,27,28)/t21-/m0/s1
InChIKeyPETIOWNEYZUXBJ-NRFANRHFSA-N
MW470.55 g/mol
LogP4.17
Rot. Bonds8

About 4-[[(4S)-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanylmethyl]benzoic acid

4-[[(4S)-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 124531678) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-[[(4S)-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4S)-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID124531678
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Name4-[[(4S)-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESCCOC(=O)C1=C(C)NC(SCc2ccc(C(=O)O)cc2)=N[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H26N2O6S/c1-5-32-23(29)20-14(2)25-24(33-13-15-6-8-16(9-7-15)22(27)28)26-21(20)17-10-11-18(30-3)19(12-17)31-4/h6-12,21H,5,13H2,1-4H3,(H,25,26)(H,27,28)/t21-/m0/s1
InChIKeyPETIOWNEYZUXBJ-NRFANRHFSA-N
XLogP4.17
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[(4S)-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanylmethyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 139230181
ethyl (4S)-4-(4-acetyloxy-3-methoxyphenyl)-2-acetylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 1036963
ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 124524439
ethyl (4R)-6-methyl-4-(3,4,5-trimethoxyphenyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,4-dihydropyrimidine-5-carboxylate
CID 126344019
ethyl (4S)-2-[(4-cyanophenyl)methylsulfanyl]-4-(2-methoxynaphthalen-1-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 51434032
(4S)-2-benzylsulfanyl-4-(3-methoxy-4-methylphenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 126000957
4-(3-chlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 19769608
ethyl (4R)-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 2308009
ethyl 2-butylsulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 11772871
ethyl (4S)-6-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 126343024
4-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 19769554
3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 4287157

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[(4S)-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanylmethyl]benzoic acid (CID 124531678) is 4-[[(4S)-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[(4S)-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[(4S)-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanylmethyl]benzoic acid is CCOC(=O)C1=C(C)NC(SCc2ccc(C(=O)O)cc2)=N[C@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of 4-[[(4S)-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is PETIOWNEYZUXBJ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-5-32-23(29)20-14(2)25-24(33-13-15-6-8-16(9-7-15)22(27)28)26-21(20)17-10-11-18(30-3)19(12-17)31-4/h6-12,21H,5,13H2,1-4H3,(H,25,26)(H,27,28)/t21-/m0/s1.
What are the key properties of 4-[[(4S)-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanylmethyl]benzoic acid?
4-[[(4S)-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 470.55 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 124531678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).