prop-2-enyl 6-(3-methoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate

C16H18N2O3S — CID 123249918

IUPACprop-2-enyl 6-(3-methoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOC(=O)C1C(C)=NC(=S)NC1c1cccc(OC)c1
InChIInChI=1S/C16H18N2O3S/c1-4-8-21-15(19)13-10(2)17-16(22)18-14(13)11-6-5-7-12(9-11)20-3/h4-7,9,13-14H,1,8H2,2-3H3,(H,18,22)
InChIKeyVMWFJFUSBNVYPH-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.43
Rot. Bonds5

About prop-2-enyl 6-(3-methoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate

prop-2-enyl 6-(3-methoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 123249918) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is prop-2-enyl 6-(3-methoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-(3-methoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID123249918
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Nameprop-2-enyl 6-(3-methoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOC(=O)C1C(C)=NC(=S)NC1c1cccc(OC)c1
InChIInChI=1S/C16H18N2O3S/c1-4-8-21-15(19)13-10(2)17-16(22)18-14(13)11-6-5-7-12(9-11)20-3/h4-7,9,13-14H,1,8H2,2-3H3,(H,18,22)
InChIKeyVMWFJFUSBNVYPH-UHFFFAOYSA-N
XLogP2.43
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze prop-2-enyl 6-(3-methoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

propyl 6-(3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921375
methyl 6-(3-bromophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170920949
prop-2-enyl 4-methyl-2-oxo-6-(3,4,5-trimethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921131
(4-methoxyphenyl)methyl 4-methyl-2-oxo-6-(3-phenoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921312
ethyl 6-(4-ethylphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123555417
propan-2-yl 6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123901267
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91414655
ethyl 6-(4-cyanophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91187960
2-methoxyethyl 4-methyl-6-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170920961
ethyl 6-(3-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91360958
ethyl 6-(3-chlorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91049028
prop-2-enyl 7-methyl-2,4-dioxo-5-phenyl-5,6-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 91896161

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-(3-methoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of prop-2-enyl 6-(3-methoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 123249918) is prop-2-enyl 6-(3-methoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for prop-2-enyl 6-(3-methoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for prop-2-enyl 6-(3-methoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is C=CCOC(=O)C1C(C)=NC(=S)NC1c1cccc(OC)c1.
What is the InChIKey of prop-2-enyl 6-(3-methoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VMWFJFUSBNVYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-4-8-21-15(19)13-10(2)17-16(22)18-14(13)11-6-5-7-12(9-11)20-3/h4-7,9,13-14H,1,8H2,2-3H3,(H,18,22).
What are the key properties of prop-2-enyl 6-(3-methoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
prop-2-enyl 6-(3-methoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-(3-methoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 123249918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).