4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one

C19H15ClF2N2O2S — CID 159571667

IUPAC4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one
SMILES[C-]#[N+]c1c(N2CCOCC2)sc2c1C(c1c(F)cc(Cl)cc1F)CCC2=O
InChIInChI=1S/C19H15ClF2N2O2S/c1-23-17-16-11(15-12(21)8-10(20)9-13(15)22)2-3-14(25)18(16)27-19(17)24-4-6-26-7-5-24/h8-9,11H,2-7H2
InChIKeyYFQULFFVAKKMDO-UHFFFAOYSA-N
MW408.86 g/mol
LogP5.18
Rot. Bonds2

About 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one

4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one (PubChem CID 159571667) has the molecular formula C19H15ClF2N2O2S and a molecular weight of 408.86 g/mol. Its IUPAC name is 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one.

Molecular Properties

Compound Name4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one
PubChem CID159571667
Molecular FormulaC19H15ClF2N2O2S
Molecular Weight408.86 g/mol
Exact Mass408.05
IUPAC Name4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one
SMILES[C-]#[N+]c1c(N2CCOCC2)sc2c1C(c1c(F)cc(Cl)cc1F)CCC2=O
InChIInChI=1S/C19H15ClF2N2O2S/c1-23-17-16-11(15-12(21)8-10(20)9-13(15)22)2-3-14(25)18(16)27-19(17)24-4-6-26-7-5-24/h8-9,11H,2-7H2
InChIKeyYFQULFFVAKKMDO-UHFFFAOYSA-N
XLogP5.18
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.86
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one?
The IUPAC name of 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one (CID 159571667) is 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one.
What is the SMILES notation for 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one?
The canonical SMILES for 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one is [C-]#[N+]c1c(N2CCOCC2)sc2c1C(c1c(F)cc(Cl)cc1F)CCC2=O.
What is the InChIKey of 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one?
The InChIKey is YFQULFFVAKKMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N2O2S/c1-23-17-16-11(15-12(21)8-10(20)9-13(15)22)2-3-14(25)18(16)27-19(17)24-4-6-26-7-5-24/h8-9,11H,2-7H2.
What are the key properties of 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one?
4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one has a molecular weight of 408.86 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-1-benzothiophen-7-one is sourced from PubChem (CID 159571667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).