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

C17H18N2O3S — CID 4770436

IUPACethyl 6-methyl-4-(3-prop-2-ynoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC#CCOc1cccc(C2NC(=S)NC(C)=C2C(=O)OCC)c1
InChIInChI=1S/C17H18N2O3S/c1-4-9-22-13-8-6-7-12(10-13)15-14(16(20)21-5-2)11(3)18-17(23)19-15/h1,6-8,10,15H,5,9H2,2-3H3,(H2,18,19,23)
InChIKeyHGCHKVOFVVGDJK-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.05
Rot. Bonds5

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

ethyl 6-methyl-4-(3-prop-2-ynoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 4770436) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is ethyl 6-methyl-4-(3-prop-2-ynoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-(3-prop-2-ynoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID4770436
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Nameethyl 6-methyl-4-(3-prop-2-ynoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC#CCOc1cccc(C2NC(=S)NC(C)=C2C(=O)OCC)c1
InChIInChI=1S/C17H18N2O3S/c1-4-9-22-13-8-6-7-12(10-13)15-14(16(20)21-5-2)11(3)18-17(23)19-15/h1,6-8,10,15H,5,9H2,2-3H3,(H2,18,19,23)
InChIKeyHGCHKVOFVVGDJK-UHFFFAOYSA-N
XLogP2.05
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

ethyl (4R)-6-methyl-2-oxo-4-(3-prop-2-ynoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7236725
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
methyl (4R)-6-methyl-4-(3-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7317875
ethyl (4S)-6-methyl-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 716457
ethyl (4S)-4-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871376
ethyl (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973617
ethyl (4S)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691118
ethyl (4S)-4-(4-butoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7299637
benzyl 4-(3-benzoyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23966172
ethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 702568
methyl 6-methyl-4-(3-phenoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2858240
ethyl (4R)-4-(3-methoxy-4-methylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1072925

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-(3-prop-2-ynoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-4-(3-prop-2-ynoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 4770436) is ethyl 6-methyl-4-(3-prop-2-ynoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-(3-prop-2-ynoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-(3-prop-2-ynoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is C#CCOc1cccc(C2NC(=S)NC(C)=C2C(=O)OCC)c1.
What is the InChIKey of ethyl 6-methyl-4-(3-prop-2-ynoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HGCHKVOFVVGDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-4-9-22-13-8-6-7-12(10-13)15-14(16(20)21-5-2)11(3)18-17(23)19-15/h1,6-8,10,15H,5,9H2,2-3H3,(H2,18,19,23).
What are the key properties of ethyl 6-methyl-4-(3-prop-2-ynoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-methyl-4-(3-prop-2-ynoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-(3-prop-2-ynoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 4770436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).