3-chloro-4-fluoro-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide

C23H13ClFNOS — CID 171987142

IUPAC3-chloro-4-fluoro-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc2ccc3ccccc3c2c1)c1sc2cccc(F)c2c1Cl
InChIInChI=1S/C23H13ClFNOS/c24-21-20-18(25)6-3-7-19(20)28-22(21)23(27)26-15-11-10-14-9-8-13-4-1-2-5-16(13)17(14)12-15/h1-12H,(H,26,27)
InChIKeyOMEVHRPBQZYFIF-UHFFFAOYSA-N
MW405.88 g/mol
LogP7.25
Rot. Bonds2

About 3-chloro-4-fluoro-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide

3-chloro-4-fluoro-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide (PubChem CID 171987142) has the molecular formula C23H13ClFNOS and a molecular weight of 405.88 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide
PubChem CID171987142
Molecular FormulaC23H13ClFNOS
Molecular Weight405.88 g/mol
Exact Mass405.04
IUPAC Name3-chloro-4-fluoro-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc2ccc3ccccc3c2c1)c1sc2cccc(F)c2c1Cl
InChIInChI=1S/C23H13ClFNOS/c24-21-20-18(25)6-3-7-19(20)28-22(21)23(27)26-15-11-10-14-9-8-13-4-1-2-5-16(13)17(14)12-15/h1-12H,(H,26,27)
InChIKeyOMEVHRPBQZYFIF-UHFFFAOYSA-N
XLogP7.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.88
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-methyl-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide
CID 171987140
N-(3-acetamidophenyl)-3-chloro-4-fluoro-1-benzothiophene-2-carboxamide
CID 1245212
3-chloro-4-fluoro-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide
CID 14872487
1-chloro-N-(4-phenoxyphenyl)benzo[e][1]benzothiole-2-carboxamide
CID 19164342
3-chloro-N-phenanthren-1-yl-1-benzothiophene-2-carboxamide
CID 10000300
1-chloro-N-(4-sulfamoylphenyl)benzo[e][1]benzothiole-2-carboxamide
CID 19164356
3-chloro-N-naphthalen-2-ylphenanthro[9,10-b]thiophene-2-carboxamide
CID 10320895
N-(4-chlorophenyl)-4-fluoro-3-methoxy-1-benzothiophene-2-carboxamide
CID 50845819
1-chloro-N-(2,3-dichlorophenyl)benzo[e][1]benzothiole-2-carboxamide
CID 19164355
3-chloro-N-(3-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 78796805
1-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzo[e][1]benzothiole-2-carboxamide
CID 19164339
3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide
CID 607033

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4-fluoro-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide (CID 171987142) is 3-chloro-4-fluoro-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4-fluoro-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide is O=C(Nc1ccc2ccc3ccccc3c2c1)c1sc2cccc(F)c2c1Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide?
The InChIKey is OMEVHRPBQZYFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClFNOS/c24-21-20-18(25)6-3-7-19(20)28-22(21)23(27)26-15-11-10-14-9-8-13-4-1-2-5-16(13)17(14)12-15/h1-12H,(H,26,27).
What are the key properties of 3-chloro-4-fluoro-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide?
3-chloro-4-fluoro-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide has a molecular weight of 405.88 g/mol, XLogP of 7.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 171987142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).