ethyl (4S)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

C23H23N3O3S — CID 98004928

IUPACethyl (4S)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCc2ccccc2C#N)=N[C@H]1c1ccccc1OC
InChIInChI=1S/C23H23N3O3S/c1-4-29-22(27)20-15(2)25-23(30-14-17-10-6-5-9-16(17)13-24)26-21(20)18-11-7-8-12-19(18)28-3/h5-12,21H,4,14H2,1-3H3,(H,25,26)/t21-/m0/s1
InChIKeyRWWWOVJNVDEFSY-NRFANRHFSA-N
MW421.52 g/mol
LogP4.34
Rot. Bonds6

About ethyl (4S)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

ethyl (4S)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 98004928) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is ethyl (4S)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID98004928
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Nameethyl (4S)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCc2ccccc2C#N)=N[C@H]1c1ccccc1OC
InChIInChI=1S/C23H23N3O3S/c1-4-29-22(27)20-15(2)25-23(30-14-17-10-6-5-9-16(17)13-24)26-21(20)18-11-7-8-12-19(18)28-3/h5-12,21H,4,14H2,1-3H3,(H,25,26)/t21-/m0/s1
InChIKeyRWWWOVJNVDEFSY-NRFANRHFSA-N
XLogP4.34
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (4S)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

(4R)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
CID 7405576
ethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 124531650
ethyl (4R)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 124531653
ethyl (4R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(2-ethoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 126342932
ethyl (4S)-2-[(4-cyanophenyl)methylsulfanyl]-4-(2-methoxynaphthalen-1-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 51434032
4-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 19769554
ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 124524439
4-[[(4S)-4-(3,4-dimethoxyphenyl)-5-ethoxycarbonyl-6-methyl-1,4-dihydropyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 124531678
ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 139230181
ethyl (4R)-4-(2,4-dimethoxyphenyl)-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 126343964
ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-6-methyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 86746709
ethyl (4R)-4-(2,3-dichlorophenyl)-6-methyl-2-propylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 126001344

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate (CID 98004928) is ethyl (4S)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(SCc2ccccc2C#N)=N[C@H]1c1ccccc1OC.
What is the InChIKey of ethyl (4S)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is RWWWOVJNVDEFSY-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-4-29-22(27)20-15(2)25-23(30-14-17-10-6-5-9-16(17)13-24)26-21(20)18-11-7-8-12-19(18)28-3/h5-12,21H,4,14H2,1-3H3,(H,25,26)/t21-/m0/s1.
What are the key properties of ethyl (4S)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl (4S)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-[(2-cyanophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98004928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).