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

C18H24N2O5S — CID 27308247

IUPAC2-ethoxyethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(O)c(OCC)c1
InChIInChI=1S/C18H24N2O5S/c1-4-23-8-9-25-17(22)15-11(3)19-18(26)20-16(15)12-6-7-13(21)14(10-12)24-5-2/h6-7,10,16,21H,4-5,8-9H2,1-3H3,(H2,19,20,26)/t16-/m0/s1
InChIKeyBVYJHCDPLHMRGC-INIZCTEOSA-N
MW380.47 g/mol
LogP2.16
Rot. Bonds8

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

2-ethoxyethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 27308247) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-ethoxyethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID27308247
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name2-ethoxyethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(O)c(OCC)c1
InChIInChI=1S/C18H24N2O5S/c1-4-23-8-9-25-17(22)15-11(3)19-18(26)20-16(15)12-6-7-13(21)14(10-12)24-5-2/h6-7,10,16,21H,4-5,8-9H2,1-3H3,(H2,19,20,26)/t16-/m0/s1
InChIKeyBVYJHCDPLHMRGC-INIZCTEOSA-N
XLogP2.16
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4106977
benzyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7123801
propyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3131461
methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2914178
2-methoxyethyl (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7411091
prop-2-enyl (4R)-4-(3-ethoxy-4-propoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35576124
2,2,2-trifluoroethyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1042375
2-methylpropyl (4S)-4-(3-ethoxy-4-propoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35576116
ethyl (4R)-4-(3-methoxy-4-methylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1072925
benzyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 647137
2-methoxyethyl (4R)-4-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41300792
ethyl (4R)-4-(4-butoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291256

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-ethoxyethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 27308247) is 2-ethoxyethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-ethoxyethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-ethoxyethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(O)c(OCC)c1.
What is the InChIKey of 2-ethoxyethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BVYJHCDPLHMRGC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-4-23-8-9-25-17(22)15-11(3)19-18(26)20-16(15)12-6-7-13(21)14(10-12)24-5-2/h6-7,10,16,21H,4-5,8-9H2,1-3H3,(H2,19,20,26)/t16-/m0/s1.
What are the key properties of 2-ethoxyethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-ethoxyethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 27308247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).