3-chloro-8-fluoro-1-(3-nitrophenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile

C18H9ClFN3O2S — CID 164608462

IUPAC3-chloro-8-fluoro-1-(3-nitrophenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile
SMILESN#CC1=C(Cl)NC(c2cccc([N+](=O)[O-])c2)c2sc3c(F)cccc3c21
InChIInChI=1S/C18H9ClFN3O2S/c19-18-12(8-21)14-11-5-2-6-13(20)16(11)26-17(14)15(22-18)9-3-1-4-10(7-9)23(24)25/h1-7,15,22H
InChIKeyDWBLNBIVXJUMCS-UHFFFAOYSA-N
MW385.81 g/mol
LogP5.07
Rot. Bonds2

About 3-chloro-8-fluoro-1-(3-nitrophenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile

3-chloro-8-fluoro-1-(3-nitrophenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile (PubChem CID 164608462) has the molecular formula C18H9ClFN3O2S and a molecular weight of 385.81 g/mol. Its IUPAC name is 3-chloro-8-fluoro-1-(3-nitrophenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-8-fluoro-1-(3-nitrophenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile
PubChem CID164608462
Molecular FormulaC18H9ClFN3O2S
Molecular Weight385.81 g/mol
Exact Mass385.01
IUPAC Name3-chloro-8-fluoro-1-(3-nitrophenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile
SMILESN#CC1=C(Cl)NC(c2cccc([N+](=O)[O-])c2)c2sc3c(F)cccc3c21
InChIInChI=1S/C18H9ClFN3O2S/c19-18-12(8-21)14-11-5-2-6-13(20)16(11)26-17(14)15(22-18)9-3-1-4-10(7-9)23(24)25/h1-7,15,22H
InChIKeyDWBLNBIVXJUMCS-UHFFFAOYSA-N
XLogP5.07
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.81
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-fluoro-1-(3-nitrophenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile?
The IUPAC name of 3-chloro-8-fluoro-1-(3-nitrophenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile (CID 164608462) is 3-chloro-8-fluoro-1-(3-nitrophenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile.
What is the SMILES notation for 3-chloro-8-fluoro-1-(3-nitrophenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile?
The canonical SMILES for 3-chloro-8-fluoro-1-(3-nitrophenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile is N#CC1=C(Cl)NC(c2cccc([N+](=O)[O-])c2)c2sc3c(F)cccc3c21.
What is the InChIKey of 3-chloro-8-fluoro-1-(3-nitrophenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile?
The InChIKey is DWBLNBIVXJUMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClFN3O2S/c19-18-12(8-21)14-11-5-2-6-13(20)16(11)26-17(14)15(22-18)9-3-1-4-10(7-9)23(24)25/h1-7,15,22H.
What are the key properties of 3-chloro-8-fluoro-1-(3-nitrophenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile?
3-chloro-8-fluoro-1-(3-nitrophenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile has a molecular weight of 385.81 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-fluoro-1-(3-nitrophenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile is sourced from PubChem (CID 164608462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).