4-chloro-2-(4-fluorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine

C18H12ClFN2S — CID 139219700

IUPAC4-chloro-2-(4-fluorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine
SMILESFc1ccc(-c2nc(Cl)c3c(n2)-c2ccccc2SCC3)cc1
InChIInChI=1S/C18H12ClFN2S/c19-17-14-9-10-23-15-4-2-1-3-13(15)16(14)21-18(22-17)11-5-7-12(20)8-6-11/h1-8H,9-10H2
InChIKeyXHWNANZQCZCMAE-UHFFFAOYSA-N
MW342.83 g/mol
LogP5.25
Rot. Bonds1

About 4-chloro-2-(4-fluorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine

4-chloro-2-(4-fluorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine (PubChem CID 139219700) has the molecular formula C18H12ClFN2S and a molecular weight of 342.83 g/mol. Its IUPAC name is 4-chloro-2-(4-fluorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(4-fluorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine
PubChem CID139219700
Molecular FormulaC18H12ClFN2S
Molecular Weight342.83 g/mol
Exact Mass342.04
IUPAC Name4-chloro-2-(4-fluorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine
SMILESFc1ccc(-c2nc(Cl)c3c(n2)-c2ccccc2SCC3)cc1
InChIInChI=1S/C18H12ClFN2S/c19-17-14-9-10-23-15-4-2-1-3-13(15)16(14)21-18(22-17)11-5-7-12(20)8-6-11/h1-8H,9-10H2
InChIKeyXHWNANZQCZCMAE-UHFFFAOYSA-N
XLogP5.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.83
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-fluorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine?
The IUPAC name of 4-chloro-2-(4-fluorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine (CID 139219700) is 4-chloro-2-(4-fluorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(4-fluorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine?
The canonical SMILES for 4-chloro-2-(4-fluorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine is Fc1ccc(-c2nc(Cl)c3c(n2)-c2ccccc2SCC3)cc1.
What is the InChIKey of 4-chloro-2-(4-fluorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine?
The InChIKey is XHWNANZQCZCMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2S/c19-17-14-9-10-23-15-4-2-1-3-13(15)16(14)21-18(22-17)11-5-7-12(20)8-6-11/h1-8H,9-10H2.
What are the key properties of 4-chloro-2-(4-fluorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine?
4-chloro-2-(4-fluorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine has a molecular weight of 342.83 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-fluorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine is sourced from PubChem (CID 139219700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).