1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-2-[(dimethylamino)methyl]-3-(3-fluorophenyl)pentan-3-ol

C25H30FNO2S — CID 69376532

IUPAC1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-2-[(dimethylamino)methyl]-3-(3-fluorophenyl)pentan-3-ol
SMILESCCC(O)(c1cccc(F)c1)C(CC1OCCc2c1sc1ccccc21)CN(C)C
InChIInChI=1S/C25H30FNO2S/c1-4-25(28,17-8-7-9-19(26)14-17)18(16-27(2)3)15-22-24-21(12-13-29-22)20-10-5-6-11-23(20)30-24/h5-11,14,18,22,28H,4,12-13,15-16H2,1-3H3
InChIKeyKPJFEBWLRCYFJE-UHFFFAOYSA-N
MW427.59 g/mol
LogP5.52
Rot. Bonds7

About 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-2-[(dimethylamino)methyl]-3-(3-fluorophenyl)pentan-3-ol

1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-2-[(dimethylamino)methyl]-3-(3-fluorophenyl)pentan-3-ol (PubChem CID 69376532) has the molecular formula C25H30FNO2S and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-2-[(dimethylamino)methyl]-3-(3-fluorophenyl)pentan-3-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-2-[(dimethylamino)methyl]-3-(3-fluorophenyl)pentan-3-ol
PubChem CID69376532
Molecular FormulaC25H30FNO2S
Molecular Weight427.59 g/mol
Exact Mass427.20
IUPAC Name1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-2-[(dimethylamino)methyl]-3-(3-fluorophenyl)pentan-3-ol
SMILESCCC(O)(c1cccc(F)c1)C(CC1OCCc2c1sc1ccccc21)CN(C)C
InChIInChI=1S/C25H30FNO2S/c1-4-25(28,17-8-7-9-19(26)14-17)18(16-27(2)3)15-22-24-21(12-13-29-22)20-10-5-6-11-23(20)30-24/h5-11,14,18,22,28H,4,12-13,15-16H2,1-3H3
InChIKeyKPJFEBWLRCYFJE-UHFFFAOYSA-N
XLogP5.52
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-2-[(dimethylamino)methyl]-3-(3-fluorophenyl)pentan-3-ol?
The IUPAC name of 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-2-[(dimethylamino)methyl]-3-(3-fluorophenyl)pentan-3-ol (CID 69376532) is 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-2-[(dimethylamino)methyl]-3-(3-fluorophenyl)pentan-3-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-2-[(dimethylamino)methyl]-3-(3-fluorophenyl)pentan-3-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-2-[(dimethylamino)methyl]-3-(3-fluorophenyl)pentan-3-ol is CCC(O)(c1cccc(F)c1)C(CC1OCCc2c1sc1ccccc21)CN(C)C.
What is the InChIKey of 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-2-[(dimethylamino)methyl]-3-(3-fluorophenyl)pentan-3-ol?
The InChIKey is KPJFEBWLRCYFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO2S/c1-4-25(28,17-8-7-9-19(26)14-17)18(16-27(2)3)15-22-24-21(12-13-29-22)20-10-5-6-11-23(20)30-24/h5-11,14,18,22,28H,4,12-13,15-16H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-2-[(dimethylamino)methyl]-3-(3-fluorophenyl)pentan-3-ol?
1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-2-[(dimethylamino)methyl]-3-(3-fluorophenyl)pentan-3-ol has a molecular weight of 427.59 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-2-[(dimethylamino)methyl]-3-(3-fluorophenyl)pentan-3-ol is sourced from PubChem (CID 69376532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).