methyl 4-[(4S)-5-acetyl-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate

C20H17FN2O3S — CID 8652571

IUPACmethyl 4-[(4S)-5-acetyl-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2NC(=S)NC(c3ccc(F)cc3)=C2C(C)=O)cc1
InChIInChI=1S/C20H17FN2O3S/c1-11(24)16-17(12-3-5-14(6-4-12)19(25)26-2)22-20(27)23-18(16)13-7-9-15(21)10-8-13/h3-10,17H,1-2H3,(H2,22,23,27)/t17-/m0/s1
InChIKeyPULZLLOYULFZLE-KRWDZBQOSA-N
MW384.43 g/mol
LogP3.13
Rot. Bonds4

About methyl 4-[(4S)-5-acetyl-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate

methyl 4-[(4S)-5-acetyl-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate (PubChem CID 8652571) has the molecular formula C20H17FN2O3S and a molecular weight of 384.43 g/mol. Its IUPAC name is methyl 4-[(4S)-5-acetyl-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4S)-5-acetyl-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
PubChem CID8652571
Molecular FormulaC20H17FN2O3S
Molecular Weight384.43 g/mol
Exact Mass384.09
IUPAC Namemethyl 4-[(4S)-5-acetyl-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2NC(=S)NC(c3ccc(F)cc3)=C2C(C)=O)cc1
InChIInChI=1S/C20H17FN2O3S/c1-11(24)16-17(12-3-5-14(6-4-12)19(25)26-2)22-20(27)23-18(16)13-7-9-15(21)10-8-13/h3-10,17H,1-2H3,(H2,22,23,27)/t17-/m0/s1
InChIKeyPULZLLOYULFZLE-KRWDZBQOSA-N
XLogP3.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(4S)-5-acetyl-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate with MolForge

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Related Compounds

1-[(4S)-6-(4-fluorophenyl)-4-(6-methoxynaphthalen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 9069795
methyl 4-[4-(diethylamino)phenyl]-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10136470
methyl (4R)-4,6-bis(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541452
methyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803208
methyl 4-(4-acetyloxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10139456
methyl 4-[6-phenyl-5-(pyridin-1-ium-2-ylcarbamoyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
CID 5215973
1-[(4R)-4-(4-chloro-3-nitrophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8652566
methyl (4R)-6-(4-chlorophenyl)-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541438
methyl 4-(6-chloro-1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10159152
1-[(4R)-6-(4-fluorophenyl)-4-(3-prop-2-enoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 9069820
1-[(4S)-6-(4-methylphenyl)-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 9070174
1-[(4R)-4-(4-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651904

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S)-5-acetyl-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate?
The IUPAC name of methyl 4-[(4S)-5-acetyl-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate (CID 8652571) is methyl 4-[(4S)-5-acetyl-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(4S)-5-acetyl-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[(4S)-5-acetyl-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate is COC(=O)c1ccc([C@@H]2NC(=S)NC(c3ccc(F)cc3)=C2C(C)=O)cc1.
What is the InChIKey of methyl 4-[(4S)-5-acetyl-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate?
The InChIKey is PULZLLOYULFZLE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17FN2O3S/c1-11(24)16-17(12-3-5-14(6-4-12)19(25)26-2)22-20(27)23-18(16)13-7-9-15(21)10-8-13/h3-10,17H,1-2H3,(H2,22,23,27)/t17-/m0/s1.
What are the key properties of methyl 4-[(4S)-5-acetyl-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate?
methyl 4-[(4S)-5-acetyl-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate has a molecular weight of 384.43 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4S)-5-acetyl-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate is sourced from PubChem (CID 8652571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).