methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C15H17ClN2O4S — CID 1020267

IUPACmethyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)OC)cc(Cl)c1O
InChIInChI=1S/C15H17ClN2O4S/c1-4-22-10-6-8(5-9(16)13(10)19)12-11(14(20)21-3)7(2)17-15(23)18-12/h5-6,12,19H,4H2,1-3H3,(H2,17,18,23)/t12-/m0/s1
InChIKeyYRDIBZWLTZTPNS-LBPRGKRZSA-N
MW356.83 g/mol
LogP2.41
Rot. Bonds4

About methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1020267) has the molecular formula C15H17ClN2O4S and a molecular weight of 356.83 g/mol. Its IUPAC name is methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID1020267
Molecular FormulaC15H17ClN2O4S
Molecular Weight356.83 g/mol
Exact Mass356.06
IUPAC Namemethyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)OC)cc(Cl)c1O
InChIInChI=1S/C15H17ClN2O4S/c1-4-22-10-6-8(5-9(16)13(10)19)12-11(14(20)21-3)7(2)17-15(23)18-12/h5-6,12,19H,4H2,1-3H3,(H2,17,18,23)/t12-/m0/s1
InChIKeyYRDIBZWLTZTPNS-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
Isopropyl 6-(4-isopropoxy-3-methoxyphenyl)-4-methyl-2-sulfanyl-1,6-dihydropyrimidine-5-carboxylate
CID 4463724
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)-4-(4-tert-butylphenyl)butyl pivalate
CID 44438526
2-(3-(3-Chloro-4-hydroxy-5-methoxybenzyl)thioureido)-3-(4-tert-butylphenyl)propyl pivalate
CID 44438541
[2-(5-Acetyl-6-phenyl-2-thioxo-1,2,3,4-tetrahydro-4-pyrimidinyl)-4-chloro-6-methoxyphenoxy]acetic acid
CID 2980001
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-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
Ethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-oxo-6-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2896079

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1020267) is methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)OC)cc(Cl)c1O.
What is the InChIKey of methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YRDIBZWLTZTPNS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17ClN2O4S/c1-4-22-10-6-8(5-9(16)13(10)19)12-11(14(20)21-3)7(2)17-15(23)18-12/h5-6,12,19H,4H2,1-3H3,(H2,17,18,23)/t12-/m0/s1.
What are the key properties of methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-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 methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1020267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).