2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone

C24H20FN3OS3 — CID 42903956

IUPAC2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
SMILESCC1CCN(C(=O)CSc2ncnc3scc(-c4ccc(F)cc4)c23)c2ccccc2S1
InChIInChI=1S/C24H20FN3OS3/c1-15-10-11-28(19-4-2-3-5-20(19)32-15)21(29)13-31-24-22-18(12-30-23(22)26-14-27-24)16-6-8-17(25)9-7-16/h2-9,12,14-15H,10-11,13H2,1H3
InChIKeyFDQWXJIRAOAHEY-UHFFFAOYSA-N
MW481.64 g/mol
LogP6.51
Rot. Bonds4

About 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone

2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone (PubChem CID 42903956) has the molecular formula C24H20FN3OS3 and a molecular weight of 481.64 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
PubChem CID42903956
Molecular FormulaC24H20FN3OS3
Molecular Weight481.64 g/mol
Exact Mass481.08
IUPAC Name2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
SMILESCC1CCN(C(=O)CSc2ncnc3scc(-c4ccc(F)cc4)c23)c2ccccc2S1
InChIInChI=1S/C24H20FN3OS3/c1-15-10-11-28(19-4-2-3-5-20(19)32-15)21(29)13-31-24-22-18(12-30-23(22)26-14-27-24)16-6-8-17(25)9-7-16/h2-9,12,14-15H,10-11,13H2,1H3
InChIKeyFDQWXJIRAOAHEY-UHFFFAOYSA-N
XLogP6.51
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The IUPAC name of 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone (CID 42903956) is 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone.
What is the SMILES notation for 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The canonical SMILES for 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone is CC1CCN(C(=O)CSc2ncnc3scc(-c4ccc(F)cc4)c23)c2ccccc2S1.
What is the InChIKey of 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The InChIKey is FDQWXJIRAOAHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3OS3/c1-15-10-11-28(19-4-2-3-5-20(19)32-15)21(29)13-31-24-22-18(12-30-23(22)26-14-27-24)16-6-8-17(25)9-7-16/h2-9,12,14-15H,10-11,13H2,1H3.
What are the key properties of 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone has a molecular weight of 481.64 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone is sourced from PubChem (CID 42903956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).