7-[(2S)-2,6-dimethylhept-5-enyl]-5-(4-fluorophenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C22H27FN2O2S — CID 51360106

IUPAC7-[(2S)-2,6-dimethylhept-5-enyl]-5-(4-fluorophenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCC(C)=CCC[C@H](C)CC1Cc2[nH]c(=S)[nH]c(=O)c2C(c2ccc(F)cc2)O1
InChIInChI=1S/C22H27FN2O2S/c1-13(2)5-4-6-14(3)11-17-12-18-19(21(26)25-22(28)24-18)20(27-17)15-7-9-16(23)10-8-15/h5,7-10,14,17,20H,4,6,11-12H2,1-3H3,(H2,24,25,26,28)/t14-,17?,20?/m0/s1
InChIKeyBRAXKJFXROHXHC-JTOQLSFASA-N
MW402.54 g/mol
LogP5.37
Rot. Bonds6

About 7-[(2S)-2,6-dimethylhept-5-enyl]-5-(4-fluorophenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

7-[(2S)-2,6-dimethylhept-5-enyl]-5-(4-fluorophenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 51360106) has the molecular formula C22H27FN2O2S and a molecular weight of 402.54 g/mol. Its IUPAC name is 7-[(2S)-2,6-dimethylhept-5-enyl]-5-(4-fluorophenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2S)-2,6-dimethylhept-5-enyl]-5-(4-fluorophenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID51360106
Molecular FormulaC22H27FN2O2S
Molecular Weight402.54 g/mol
Exact Mass402.18
IUPAC Name7-[(2S)-2,6-dimethylhept-5-enyl]-5-(4-fluorophenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCC(C)=CCC[C@H](C)CC1Cc2[nH]c(=S)[nH]c(=O)c2C(c2ccc(F)cc2)O1
InChIInChI=1S/C22H27FN2O2S/c1-13(2)5-4-6-14(3)11-17-12-18-19(21(26)25-22(28)24-18)20(27-17)15-7-9-16(23)10-8-15/h5,7-10,14,17,20H,4,6,11-12H2,1-3H3,(H2,24,25,26,28)/t14-,17?,20?/m0/s1
InChIKeyBRAXKJFXROHXHC-JTOQLSFASA-N
XLogP5.37
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2,6-dimethylhept-5-enyl]-5-(4-fluorophenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[(2S)-2,6-dimethylhept-5-enyl]-5-(4-fluorophenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 51360106) is 7-[(2S)-2,6-dimethylhept-5-enyl]-5-(4-fluorophenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2S)-2,6-dimethylhept-5-enyl]-5-(4-fluorophenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2S)-2,6-dimethylhept-5-enyl]-5-(4-fluorophenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is CC(C)=CCC[C@H](C)CC1Cc2[nH]c(=S)[nH]c(=O)c2C(c2ccc(F)cc2)O1.
What is the InChIKey of 7-[(2S)-2,6-dimethylhept-5-enyl]-5-(4-fluorophenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is BRAXKJFXROHXHC-JTOQLSFASA-N. The full InChI is InChI=1S/C22H27FN2O2S/c1-13(2)5-4-6-14(3)11-17-12-18-19(21(26)25-22(28)24-18)20(27-17)15-7-9-16(23)10-8-15/h5,7-10,14,17,20H,4,6,11-12H2,1-3H3,(H2,24,25,26,28)/t14-,17?,20?/m0/s1.
What are the key properties of 7-[(2S)-2,6-dimethylhept-5-enyl]-5-(4-fluorophenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
7-[(2S)-2,6-dimethylhept-5-enyl]-5-(4-fluorophenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 402.54 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2,6-dimethylhept-5-enyl]-5-(4-fluorophenyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 51360106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).