2-(1-benzothiophen-2-yl)-6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine

C16H11ClFNOS — CID 114910394

IUPAC2-(1-benzothiophen-2-yl)-6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine
SMILESFc1cc2c(cc1Cl)NCC(c1cc3ccccc3s1)O2
InChIInChI=1S/C16H11ClFNOS/c17-10-6-12-13(7-11(10)18)20-14(8-19-12)16-5-9-3-1-2-4-15(9)21-16/h1-7,14,19H,8H2
InChIKeyPEDCKCDPFQTXKO-UHFFFAOYSA-N
MW319.79 g/mol
LogP5.24
Rot. Bonds1

About 2-(1-benzothiophen-2-yl)-6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine

2-(1-benzothiophen-2-yl)-6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 114910394) has the molecular formula C16H11ClFNOS and a molecular weight of 319.79 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID114910394
Molecular FormulaC16H11ClFNOS
Molecular Weight319.79 g/mol
Exact Mass319.02
IUPAC Name2-(1-benzothiophen-2-yl)-6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine
SMILESFc1cc2c(cc1Cl)NCC(c1cc3ccccc3s1)O2
InChIInChI=1S/C16H11ClFNOS/c17-10-6-12-13(7-11(10)18)20-14(8-19-12)16-5-9-3-1-2-4-15(9)21-16/h1-7,14,19H,8H2
InChIKeyPEDCKCDPFQTXKO-UHFFFAOYSA-N
XLogP5.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.79
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 2-(1-benzothiophen-2-yl)-6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine (CID 114910394) is 2-(1-benzothiophen-2-yl)-6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine is Fc1cc2c(cc1Cl)NCC(c1cc3ccccc3s1)O2.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is PEDCKCDPFQTXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNOS/c17-10-6-12-13(7-11(10)18)20-14(8-19-12)16-5-9-3-1-2-4-15(9)21-16/h1-7,14,19H,8H2.
What are the key properties of 2-(1-benzothiophen-2-yl)-6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine?
2-(1-benzothiophen-2-yl)-6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 319.79 g/mol, XLogP of 5.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 114910394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).