4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one

C18H14ClF2N3O2S — CID 88866513

IUPAC4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one
SMILES[C-]#[N+]c1c(N2CCOCC2)sc2c1C(c1c(F)cc(Cl)cc1F)CNC2=O
InChIInChI=1S/C18H14ClF2N3O2S/c1-22-15-14-10(13-11(20)6-9(19)7-12(13)21)8-23-17(25)16(14)27-18(15)24-2-4-26-5-3-24/h6-7,10H,2-5,8H2,(H,23,25)
InChIKeyZXQZUDQBUMHMHA-UHFFFAOYSA-N
MW409.85 g/mol
LogP3.94
Rot. Bonds2

About 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one

4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one (PubChem CID 88866513) has the molecular formula C18H14ClF2N3O2S and a molecular weight of 409.85 g/mol. Its IUPAC name is 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one
PubChem CID88866513
Molecular FormulaC18H14ClF2N3O2S
Molecular Weight409.85 g/mol
Exact Mass409.05
IUPAC Name4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one
SMILES[C-]#[N+]c1c(N2CCOCC2)sc2c1C(c1c(F)cc(Cl)cc1F)CNC2=O
InChIInChI=1S/C18H14ClF2N3O2S/c1-22-15-14-10(13-11(20)6-9(19)7-12(13)21)8-23-17(25)16(14)27-18(15)24-2-4-26-5-3-24/h6-7,10H,2-5,8H2,(H,23,25)
InChIKeyZXQZUDQBUMHMHA-UHFFFAOYSA-N
XLogP3.94
TPSA45.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 53.94
H-Bond Donors ≤ 51
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-thieno[2,3-c]pyridin-7-one?
The IUPAC name of 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one (CID 88866513) is 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one?
The canonical SMILES for 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one is [C-]#[N+]c1c(N2CCOCC2)sc2c1C(c1c(F)cc(Cl)cc1F)CNC2=O.
What is the InChIKey of 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one?
The InChIKey is ZXQZUDQBUMHMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2N3O2S/c1-22-15-14-10(13-11(20)6-9(19)7-12(13)21)8-23-17(25)16(14)27-18(15)24-2-4-26-5-3-24/h6-7,10H,2-5,8H2,(H,23,25).
What are the key properties of 4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one?
4-(4-chloro-2,6-difluorophenyl)-3-isocyano-2-morpholin-4-yl-5,6-dihydro-4H-thieno[2,3-c]pyridin-7-one has a molecular weight of 409.85 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 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-thieno[2,3-c]pyridin-7-one is sourced from PubChem (CID 88866513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).