ethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H26N2O4S — CID 2291354

IUPACethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)OCC)cc1OC
InChIInChI=1S/C23H26N2O4S/c1-4-13-29-17-12-11-16(14-18(17)27-3)21-19(22(26)28-5-2)20(24-23(30)25-21)15-9-7-6-8-10-15/h6-12,14,21H,4-5,13H2,1-3H3,(H2,24,25,30)/t21-/m1/s1
InChIKeyRUSVMJBSXCMMOV-OAQYLSRUSA-N
MW426.54 g/mol
LogP3.98
Rot. Bonds8

About ethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2291354) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is ethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2291354
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Nameethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)OCC)cc1OC
InChIInChI=1S/C23H26N2O4S/c1-4-13-29-17-12-11-16(14-18(17)27-3)21-19(22(26)28-5-2)20(24-23(30)25-21)15-9-7-6-8-10-15/h6-12,14,21H,4-5,13H2,1-3H3,(H2,24,25,30)/t21-/m1/s1
InChIKeyRUSVMJBSXCMMOV-OAQYLSRUSA-N
XLogP3.98
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-4-(4-butoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291256
ethyl (4S)-4-(2-chloro-4,5-dimethoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26366188
ethyl (4R)-4-(6-methoxynaphthalen-2-yl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871562
2-[4-[(4R)-5-ethoxycarbonyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetic acid
CID 51852574
benzyl (4S)-4-(4-hexoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35576089
ethyl (4S)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 126372456
4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 5144219
4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3456139
(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1192703
ethyl 4-(5-chloro-2,3-dimethoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2907425
ethyl 6-(3-methoxy-4-propoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2863468
ethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1297413

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2291354) is ethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCOc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)OCC)cc1OC.
What is the InChIKey of ethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RUSVMJBSXCMMOV-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-4-13-29-17-12-11-16(14-18(17)27-3)21-19(22(26)28-5-2)20(24-23(30)25-21)15-9-7-6-8-10-15/h6-12,14,21H,4-5,13H2,1-3H3,(H2,24,25,30)/t21-/m1/s1.
What are the key properties of ethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2291354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).