1-amino-7-[2-(4-fluorophenyl)ethenyl]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide

C20H14FN3OS — CID 68717266

IUPAC1-amino-7-[2-(4-fluorophenyl)ethenyl]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide
SMILESNC(=O)c1cnc(N)c2c1sc1cc(C=Cc3ccc(F)cc3)ccc12
InChIInChI=1S/C20H14FN3OS/c21-13-6-3-11(4-7-13)1-2-12-5-8-14-16(9-12)26-18-15(20(23)25)10-24-19(22)17(14)18/h1-10H,(H2,22,24)(H2,23,25)
InChIKeyKLRQHVXSAATPRQ-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.44
Rot. Bonds3

About 1-amino-7-[2-(4-fluorophenyl)ethenyl]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide

1-amino-7-[2-(4-fluorophenyl)ethenyl]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide (PubChem CID 68717266) has the molecular formula C20H14FN3OS and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-amino-7-[2-(4-fluorophenyl)ethenyl]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name1-amino-7-[2-(4-fluorophenyl)ethenyl]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide
PubChem CID68717266
Molecular FormulaC20H14FN3OS
Molecular Weight363.42 g/mol
Exact Mass363.08
IUPAC Name1-amino-7-[2-(4-fluorophenyl)ethenyl]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide
SMILESNC(=O)c1cnc(N)c2c1sc1cc(C=Cc3ccc(F)cc3)ccc12
InChIInChI=1S/C20H14FN3OS/c21-13-6-3-11(4-7-13)1-2-12-5-8-14-16(9-12)26-18-15(20(23)25)10-24-19(22)17(14)18/h1-10H,(H2,22,24)(H2,23,25)
InChIKeyKLRQHVXSAATPRQ-UHFFFAOYSA-N
XLogP4.44
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-7-[2-(4-fluorophenyl)ethenyl]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide?
The IUPAC name of 1-amino-7-[2-(4-fluorophenyl)ethenyl]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide (CID 68717266) is 1-amino-7-[2-(4-fluorophenyl)ethenyl]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide.
What is the SMILES notation for 1-amino-7-[2-(4-fluorophenyl)ethenyl]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide?
The canonical SMILES for 1-amino-7-[2-(4-fluorophenyl)ethenyl]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide is NC(=O)c1cnc(N)c2c1sc1cc(C=Cc3ccc(F)cc3)ccc12.
What is the InChIKey of 1-amino-7-[2-(4-fluorophenyl)ethenyl]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide?
The InChIKey is KLRQHVXSAATPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3OS/c21-13-6-3-11(4-7-13)1-2-12-5-8-14-16(9-12)26-18-15(20(23)25)10-24-19(22)17(14)18/h1-10H,(H2,22,24)(H2,23,25).
What are the key properties of 1-amino-7-[2-(4-fluorophenyl)ethenyl]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide?
1-amino-7-[2-(4-fluorophenyl)ethenyl]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-7-[2-(4-fluorophenyl)ethenyl]-[1]benzothiolo[3,2-c]pyridine-4-carboxamide is sourced from PubChem (CID 68717266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).