benzyl (4S)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H24N2O3S — CID 7089313

IUPACbenzyl (4S)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1ccccc1[C@@H]1NC(=S)NC(C)=C1C(=O)OCc1ccccc1
InChIInChI=1S/C22H24N2O3S/c1-3-13-26-18-12-8-7-11-17(18)20-19(15(2)23-22(28)24-20)21(25)27-14-16-9-5-4-6-10-16/h4-12,20H,3,13-14H2,1-2H3,(H2,23,24,28)/t20-/m0/s1
InChIKeyBVXXNFYLFRFMQZ-FQEVSTJZSA-N
MW396.51 g/mol
LogP4.01
Rot. Bonds7

About benzyl (4S)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

benzyl (4S)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7089313) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is benzyl (4S)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7089313
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Namebenzyl (4S)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1ccccc1[C@@H]1NC(=S)NC(C)=C1C(=O)OCc1ccccc1
InChIInChI=1S/C22H24N2O3S/c1-3-13-26-18-12-8-7-11-17(18)20-19(15(2)23-22(28)24-20)21(25)27-14-16-9-5-4-6-10-16/h4-12,20H,3,13-14H2,1-2H3,(H2,23,24,28)/t20-/m0/s1
InChIKeyBVXXNFYLFRFMQZ-FQEVSTJZSA-N
XLogP4.01
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (4S)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103288
benzyl (4R)-6-methyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41072571
ethyl (4R)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291601
benzyl (4R)-6-methyl-4-(4-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7414774
2-methoxyethyl (4R)-4-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8015041
2-phenylethyl (4R)-6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7089322
2-ethylsulfanylethyl 4-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103190
ethyl (4R)-4-[2-[2-(benzylamino)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1302522
ethyl (4S)-4-[2-[2-(benzylamino)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1302520
(3-methylcyclohexyl) 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3093637
benzyl 4-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4094511
benzyl (4R)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1303080

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl (4S)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7089313) is benzyl (4S)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl (4S)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl (4S)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCOc1ccccc1[C@@H]1NC(=S)NC(C)=C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BVXXNFYLFRFMQZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-3-13-26-18-12-8-7-11-17(18)20-19(15(2)23-22(28)24-20)21(25)27-14-16-9-5-4-6-10-16/h4-12,20H,3,13-14H2,1-2H3,(H2,23,24,28)/t20-/m0/s1.
What are the key properties of benzyl (4S)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
benzyl (4S)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7089313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).