ethyl 6-methyl-4-quinolin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H17N3O2S — CID 102393293

IUPACethyl 6-methyl-4-quinolin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1cnc2ccccc2c1
InChIInChI=1S/C17H17N3O2S/c1-3-22-16(21)14-10(2)19-17(23)20-15(14)12-8-11-6-4-5-7-13(11)18-9-12/h4-9,15H,3H2,1-2H3,(H2,19,20,23)
InChIKeyNRJWDSACEWISAQ-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.59
Rot. Bonds3

About ethyl 6-methyl-4-quinolin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-methyl-4-quinolin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 102393293) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is ethyl 6-methyl-4-quinolin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-quinolin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID102393293
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Nameethyl 6-methyl-4-quinolin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1cnc2ccccc2c1
InChIInChI=1S/C17H17N3O2S/c1-3-22-16(21)14-10(2)19-17(23)20-15(14)12-8-11-6-4-5-7-13(11)18-9-12/h4-9,15H,3H2,1-2H3,(H2,19,20,23)
InChIKeyNRJWDSACEWISAQ-UHFFFAOYSA-N
XLogP2.59
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
ethyl (4S)-6-methyl-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 716457
ethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 702568
ethyl (4S)-4-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871376
ethyl (4S)-4-(4-butoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7299637
ethyl 4-(4-benzoyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3424451
ethyl (4R)-4-(4-benzoyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6596746
ethyl 6-methyl-4-(3-prop-2-ynoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4770436
methyl (4S)-6-methyl-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871427
ethyl (4R)-4-(3-methoxy-4-methylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1072925
ethyl 4-(4-acetamidophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 156706097
ethyl (4S)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1151109

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-quinolin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-4-quinolin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 102393293) is ethyl 6-methyl-4-quinolin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-quinolin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-quinolin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)NC1c1cnc2ccccc2c1.
What is the InChIKey of ethyl 6-methyl-4-quinolin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NRJWDSACEWISAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-3-22-16(21)14-10(2)19-17(23)20-15(14)12-8-11-6-4-5-7-13(11)18-9-12/h4-9,15H,3H2,1-2H3,(H2,19,20,23).
What are the key properties of ethyl 6-methyl-4-quinolin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-methyl-4-quinolin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 327.41 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-quinolin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 102393293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).