ethyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C15H17ClN2O4S — CID 1009335

IUPACethyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(Cl)c(O)c(OC)c1
InChIInChI=1S/C15H17ClN2O4S/c1-4-22-14(20)11-7(2)17-15(23)18-12(11)8-5-9(16)13(19)10(6-8)21-3/h5-6,12,19H,4H2,1-3H3,(H2,17,18,23)/t12-/m0/s1
InChIKeyFNCQSRGQAFCEDD-LBPRGKRZSA-N
MW356.83 g/mol
LogP2.41
Rot. Bonds4

About ethyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1009335) has the molecular formula C15H17ClN2O4S and a molecular weight of 356.83 g/mol. Its IUPAC name is ethyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID1009335
Molecular FormulaC15H17ClN2O4S
Molecular Weight356.83 g/mol
Exact Mass356.06
IUPAC Nameethyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(Cl)c(O)c(OC)c1
InChIInChI=1S/C15H17ClN2O4S/c1-4-22-14(20)11-7(2)17-15(23)18-12(11)8-5-9(16)13(19)10(6-8)21-3/h5-6,12,19H,4H2,1-3H3,(H2,17,18,23)/t12-/m0/s1
InChIKeyFNCQSRGQAFCEDD-LBPRGKRZSA-N
XLogP2.41
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-Acetyl-6-phenyl-2-thioxo-1,2,3,4-tetrahydro-4-pyrimidinyl)-2-chloro-6-methoxyphenoxy]acetic acid
CID 2962595
2-[4-(5-Acetyl-2-oxo-6-phenyl-1,2,3,4-tetrahydro-4-pyrimidinyl)-2-chloro-6-methoxyphenoxy]acetic acid
CID 2943284
2-((3-(3-Chloro-4-hydroxy-5-methoxybenzyl)thioureido)methyl)-3-(4-tert-butylphenyl)propyl pivalate
CID 44438514
2-((3-(3-Chloro-4-hydroxy-5-methoxybenzyl)thioureido)methyl)-3-(3,4-dimethylphenyl)propyl pivalate
CID 44438520
2-(3-(3-Chloro-4-hydroxy-5-methoxybenzyl)thioureido)-4-(4-tert-butylphenyl)butyl pivalate
CID 44438526
2-(3-(3-Chloro-4-hydroxy-5-methoxybenzyl)thioureido)-4-(3,4-dimethylphenyl)butyl pivalate
CID 44438532
2-(3-(3-Chloro-4-hydroxy-5-methoxybenzyl)thioureido)-3-(4-tert-butylphenyl)propyl pivalate
CID 44438541
2-Ethoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3115015
Ethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2787409
ethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2990803
Cyclohexylmethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2854445
Ethyl 4-(3,4-dihydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2831304

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1009335) is ethyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(Cl)c(O)c(OC)c1.
What is the InChIKey of ethyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FNCQSRGQAFCEDD-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17ClN2O4S/c1-4-22-14(20)11-7(2)17-15(23)18-12(11)8-5-9(16)13(19)10(6-8)21-3/h5-6,12,19H,4H2,1-3H3,(H2,17,18,23)/t12-/m0/s1.
What are the key properties of ethyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 356.83 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1009335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).