ethyl (4S)-3-(3-methoxy-3-oxopropyl)-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate

C18H22N2O4S — CID 124527865

IUPACethyl (4S)-3-(3-methoxy-3-oxopropyl)-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N(CCC(=O)OC)[C@H]1c1ccccc1
InChIInChI=1S/C18H22N2O4S/c1-4-24-17(22)15-12(2)19-18(25)20(11-10-14(21)23-3)16(15)13-8-6-5-7-9-13/h5-9,16H,4,10-11H2,1-3H3,(H,19,25)/t16-/m0/s1
InChIKeyKZXYYDIWIWKBPI-INIZCTEOSA-N
MW362.45 g/mol
LogP2.32
Rot. Bonds6

About ethyl (4S)-3-(3-methoxy-3-oxopropyl)-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate

ethyl (4S)-3-(3-methoxy-3-oxopropyl)-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 124527865) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is ethyl (4S)-3-(3-methoxy-3-oxopropyl)-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-3-(3-methoxy-3-oxopropyl)-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
PubChem CID124527865
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Nameethyl (4S)-3-(3-methoxy-3-oxopropyl)-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N(CCC(=O)OC)[C@H]1c1ccccc1
InChIInChI=1S/C18H22N2O4S/c1-4-24-17(22)15-12(2)19-18(25)20(11-10-14(21)23-3)16(15)13-8-6-5-7-9-13/h5-9,16H,4,10-11H2,1-3H3,(H,19,25)/t16-/m0/s1
InChIKeyKZXYYDIWIWKBPI-INIZCTEOSA-N
XLogP2.32
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 761584
ethyl 5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2914581
ethyl (7S)-2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135906102
ethyl 3-cyano-5-methyl-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135558656
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
ethyl (7R)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 693432
ethyl 3-acetyl-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 2807463
ethyl 3-acetyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 2853358
ethyl (4S)-3-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 34555033
2-methoxyethyl (7R)-5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135814915
diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 92534220
ethyl 5-ethyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 170528717

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-3-(3-methoxy-3-oxopropyl)-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-3-(3-methoxy-3-oxopropyl)-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate (CID 124527865) is ethyl (4S)-3-(3-methoxy-3-oxopropyl)-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-3-(3-methoxy-3-oxopropyl)-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-3-(3-methoxy-3-oxopropyl)-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)N(CCC(=O)OC)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (4S)-3-(3-methoxy-3-oxopropyl)-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is KZXYYDIWIWKBPI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-4-24-17(22)15-12(2)19-18(25)20(11-10-14(21)23-3)16(15)13-8-6-5-7-9-13/h5-9,16H,4,10-11H2,1-3H3,(H,19,25)/t16-/m0/s1.
What are the key properties of ethyl (4S)-3-(3-methoxy-3-oxopropyl)-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
ethyl (4S)-3-(3-methoxy-3-oxopropyl)-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-3-(3-methoxy-3-oxopropyl)-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 124527865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).