1-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-ethenyl-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one;molecular hydrogen

C30H30FN3O4S — CID 145419680

IUPAC1-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-ethenyl-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one;molecular hydrogen
SMILESC=Cc1c(S(=O)(=O)c2ccc(-c3ccc(F)nc3C)cc2)c(=O)nc(COCC)n1[C@H]1CCc2ccccc21.[H][H]
InChIInChI=1S/C30H28FN3O4S.H2/c1-4-25-29(39(36,37)22-13-10-21(11-14-22)23-15-17-27(31)32-19(23)3)30(35)33-28(18-38-5-2)34(25)26-16-12-20-8-6-7-9-24(20)26;/h4,6-11,13-15,17,26H,1,5,12,16,18H2,2-3H3;1H/t26-;/m0./s1
InChIKeySWTFZUGUZKKVGQ-SNYZSRNZSA-N
MW547.65 g/mol
LogP5.55
Rot. Bonds8

About 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-ethenyl-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one;molecular hydrogen

1-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-ethenyl-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one;molecular hydrogen (PubChem CID 145419680) has the molecular formula C30H30FN3O4S and a molecular weight of 547.65 g/mol. Its IUPAC name is 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-ethenyl-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one;molecular hydrogen.

Molecular Properties

Compound Name1-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-ethenyl-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one;molecular hydrogen
PubChem CID145419680
Molecular FormulaC30H30FN3O4S
Molecular Weight547.65 g/mol
Exact Mass547.19
IUPAC Name1-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-ethenyl-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one;molecular hydrogen
SMILESC=Cc1c(S(=O)(=O)c2ccc(-c3ccc(F)nc3C)cc2)c(=O)nc(COCC)n1[C@H]1CCc2ccccc21.[H][H]
InChIInChI=1S/C30H28FN3O4S.H2/c1-4-25-29(39(36,37)22-13-10-21(11-14-22)23-15-17-27(31)32-19(23)3)30(35)33-28(18-38-5-2)34(25)26-16-12-20-8-6-7-9-24(20)26;/h4,6-11,13-15,17,26H,1,5,12,16,18H2,2-3H3;1H/t26-;/m0./s1
InChIKeySWTFZUGUZKKVGQ-SNYZSRNZSA-N
XLogP5.55
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-(4-bromophenyl)sulfonyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one
CID 138698268
2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
CID 138698332
5-(4-bromophenyl)sulfonyl-2-butyl-3-(2,3-dihydro-1H-inden-1-yl)-6-hydroxypyrimidin-4-one
CID 139292811
2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one
CID 138697459
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 95185388
3-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile
CID 145419612
3-[1-[5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-1-yl]propyl]benzonitrile
CID 138698165
2-[3-(benzenesulfonyl)-4,6-dimethyl-2-oxo-1-pyridinyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 95183078
(5S,11bR)-5-(hydroxymethyl)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one
CID 56956907
1-(2,3-dihydro-1H-inden-1-yl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 118279540
4-(2,3-dihydro-1H-inden-1-yloxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 10050093
1-[2-[4-[(4-ethenylphenyl)methoxy]phenyl]phenyl]-2,3-dihydro-1H-indene
CID 174750388

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-ethenyl-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one;molecular hydrogen?
The IUPAC name of 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-ethenyl-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one;molecular hydrogen (CID 145419680) is 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-ethenyl-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one;molecular hydrogen.
What is the SMILES notation for 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-ethenyl-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one;molecular hydrogen?
The canonical SMILES for 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-ethenyl-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one;molecular hydrogen is C=Cc1c(S(=O)(=O)c2ccc(-c3ccc(F)nc3C)cc2)c(=O)nc(COCC)n1[C@H]1CCc2ccccc21.[H][H].
What is the InChIKey of 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-ethenyl-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one;molecular hydrogen?
The InChIKey is SWTFZUGUZKKVGQ-SNYZSRNZSA-N. The full InChI is InChI=1S/C30H28FN3O4S.H2/c1-4-25-29(39(36,37)22-13-10-21(11-14-22)23-15-17-27(31)32-19(23)3)30(35)33-28(18-38-5-2)34(25)26-16-12-20-8-6-7-9-24(20)26;/h4,6-11,13-15,17,26H,1,5,12,16,18H2,2-3H3;1H/t26-;/m0./s1.
What are the key properties of 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-ethenyl-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one;molecular hydrogen?
1-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-ethenyl-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one;molecular hydrogen has a molecular weight of 547.65 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-ethenyl-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one;molecular hydrogen is sourced from PubChem (CID 145419680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).