ethyl (4S)-4-[2-[2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H24N4O5S — CID 137065610

IUPACethyl (4S)-4-[2-[2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCC(=O)NN=Cc1ccc(O)cc1
InChIInChI=1S/C23H24N4O5S/c1-3-31-22(30)20-14(2)25-23(33)26-21(20)17-6-4-5-7-18(17)32-13-19(29)27-24-12-15-8-10-16(28)11-9-15/h4-12,21,28H,3,13H2,1-2H3,(H,27,29)(H2,25,26,33)/t21-/m0/s1
InChIKeyDMGDUKZPPWIIIS-NRFANRHFSA-N
MW468.54 g/mol
LogP2.28
Rot. Bonds8

About ethyl (4S)-4-[2-[2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-[2-[2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 137065610) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is ethyl (4S)-4-[2-[2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-[2-[2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID137065610
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Nameethyl (4S)-4-[2-[2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCC(=O)NN=Cc1ccc(O)cc1
InChIInChI=1S/C23H24N4O5S/c1-3-31-22(30)20-14(2)25-23(33)26-21(20)17-6-4-5-7-18(17)32-13-19(29)27-24-12-15-8-10-16(28)11-9-15/h4-12,21,28H,3,13H2,1-2H3,(H,27,29)(H2,25,26,33)/t21-/m0/s1
InChIKeyDMGDUKZPPWIIIS-NRFANRHFSA-N
XLogP2.28
TPSA121.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (4S)-4-[2-[2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 137065607
ethyl (4R)-4-[2-[2-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 137065652
ethyl (4S)-4-[2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 137065656
ethyl (4R)-6-methyl-4-[2-[2-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 137139397
ethyl (4R)-4-[2-[2-[2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 137079431
ethyl (4R)-4-[2-[2-[2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 137065683
ethyl (4S)-4-[2-[2-[2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 137065700
ethyl (4R)-4-[2-[2-[2-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 137138889
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
ethyl (4R)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291601
benzyl (4R)-6-methyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41072571

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[2-[2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-[2-[2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 137065610) is ethyl (4S)-4-[2-[2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-[2-[2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-[2-[2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCC(=O)NN=Cc1ccc(O)cc1.
What is the InChIKey of ethyl (4S)-4-[2-[2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DMGDUKZPPWIIIS-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-3-31-22(30)20-14(2)25-23(33)26-21(20)17-6-4-5-7-18(17)32-13-19(29)27-24-12-15-8-10-16(28)11-9-15/h4-12,21,28H,3,13H2,1-2H3,(H,27,29)(H2,25,26,33)/t21-/m0/s1.
What are the key properties of ethyl (4S)-4-[2-[2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-[2-[2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 468.54 g/mol, XLogP of 2.28, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[2-[2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 137065610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).