(2E)-2-ethylidene-5-(7-fluoro-2-methylindazol-5-yl)thiophen-3-imine

C14H12FN3S — CID 168979376

IUPAC(2E)-2-ethylidene-5-(7-fluoro-2-methylindazol-5-yl)thiophen-3-imine
SMILES[H]/N=C1\C=C(c2cc(F)c3nn(C)cc3c2)S\C1=C\C
InChIInChI=1S/C14H12FN3S/c1-3-12-11(16)6-13(19-12)8-4-9-7-18(2)17-14(9)10(15)5-8/h3-7,16H,1-2H3/b12-3+,16-11+
InChIKeyKVIPMQSQILJBKK-VIPDRGTFSA-N
MW273.34 g/mol
LogP3.72
Rot. Bonds1

About (2E)-2-ethylidene-5-(7-fluoro-2-methylindazol-5-yl)thiophen-3-imine

(2E)-2-ethylidene-5-(7-fluoro-2-methylindazol-5-yl)thiophen-3-imine (PubChem CID 168979376) has the molecular formula C14H12FN3S and a molecular weight of 273.34 g/mol. Its IUPAC name is (2E)-2-ethylidene-5-(7-fluoro-2-methylindazol-5-yl)thiophen-3-imine.

Molecular Properties

Compound Name(2E)-2-ethylidene-5-(7-fluoro-2-methylindazol-5-yl)thiophen-3-imine
PubChem CID168979376
Molecular FormulaC14H12FN3S
Molecular Weight273.34 g/mol
Exact Mass273.07
IUPAC Name(2E)-2-ethylidene-5-(7-fluoro-2-methylindazol-5-yl)thiophen-3-imine
SMILES[H]/N=C1\C=C(c2cc(F)c3nn(C)cc3c2)S\C1=C\C
InChIInChI=1S/C14H12FN3S/c1-3-12-11(16)6-13(19-12)8-4-9-7-18(2)17-14(9)10(15)5-8/h3-7,16H,1-2H3/b12-3+,16-11+
InChIKeyKVIPMQSQILJBKK-VIPDRGTFSA-N
XLogP3.72
TPSA41.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

7-fluoro-5-(1H-imidazol-2-yl)-2-methylindazole
CID 175904167
ethane;7-fluoro-2,5-dimethylindazole;2,5,7-trimethylindazole
CID 156888629
cyclohexane;7-fluoro-5-(8-fluoroimidazo[1,2-a]pyridin-6-yl)-2-methylindazole;methane
CID 170593484
(7-fluoro-2-methylindazol-5-yl)-methyl-propylborane
CID 168978878
2-chloro-6-(2,7-dimethylindazol-5-yl)-8-fluoroquinoline
CID 142492191
2-cyclohexyl-5-(7-fluoro-2-methylindazol-5-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazole
CID 175623672
5-(7-fluoro-2-methylindazol-5-yl)-2-[(3S)-pyrrolidin-3-yl]thieno[2,3-c]pyrazole;hydrochloride
CID 169221314
2-(3,6-dihydro-2H-pyran-4-yl)-5-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-c]pyrazole
CID 162433078
6-(7-fluoro-2-methylindazol-5-yl)-N-methyl-N-piperidin-4-yl-[1,3]thiazolo[4,5-c]pyridin-2-amine;hydrochloride
CID 153382993
5-(3-fluoro-4-propan-2-ylphenyl)-2,7-dimethylindazole
CID 171760423
7-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 139022780
6-(7-fluoro-2-methylindazol-5-yl)-2-piperidin-4-yloxy-[1,3]thiazolo[4,5-c]pyridine;hydrochloride
CID 153383156

Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethylidene-5-(7-fluoro-2-methylindazol-5-yl)thiophen-3-imine?
The IUPAC name of (2E)-2-ethylidene-5-(7-fluoro-2-methylindazol-5-yl)thiophen-3-imine (CID 168979376) is (2E)-2-ethylidene-5-(7-fluoro-2-methylindazol-5-yl)thiophen-3-imine.
What is the SMILES notation for (2E)-2-ethylidene-5-(7-fluoro-2-methylindazol-5-yl)thiophen-3-imine?
The canonical SMILES for (2E)-2-ethylidene-5-(7-fluoro-2-methylindazol-5-yl)thiophen-3-imine is [H]/N=C1\C=C(c2cc(F)c3nn(C)cc3c2)S\C1=C\C.
What is the InChIKey of (2E)-2-ethylidene-5-(7-fluoro-2-methylindazol-5-yl)thiophen-3-imine?
The InChIKey is KVIPMQSQILJBKK-VIPDRGTFSA-N. The full InChI is InChI=1S/C14H12FN3S/c1-3-12-11(16)6-13(19-12)8-4-9-7-18(2)17-14(9)10(15)5-8/h3-7,16H,1-2H3/b12-3+,16-11+.
What are the key properties of (2E)-2-ethylidene-5-(7-fluoro-2-methylindazol-5-yl)thiophen-3-imine?
(2E)-2-ethylidene-5-(7-fluoro-2-methylindazol-5-yl)thiophen-3-imine has a molecular weight of 273.34 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethylidene-5-(7-fluoro-2-methylindazol-5-yl)thiophen-3-imine is sourced from PubChem (CID 168979376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).