1-(5-chlorothiophen-2-yl)-3-[2-fluoro-5-[4-(pyrrolidine-1-carboximidoyl)phenyl]phenyl]propan-1-one

C24H22ClFN2OS — CID 161219303

IUPAC1-(5-chlorothiophen-2-yl)-3-[2-fluoro-5-[4-(pyrrolidine-1-carboximidoyl)phenyl]phenyl]propan-1-one
SMILES[H]/N=C(/c1ccc(-c2ccc(F)c(CCC(=O)c3ccc(Cl)s3)c2)cc1)N1CCCC1
InChIInChI=1S/C24H22ClFN2OS/c25-23-12-11-22(30-23)21(29)10-8-19-15-18(7-9-20(19)26)16-3-5-17(6-4-16)24(27)28-13-1-2-14-28/h3-7,9,11-12,15,27H,1-2,8,10,13-14H2/b27-24-
InChIKeyUXHHAVAXSZGVHV-PNHLSOANSA-N
MW440.97 g/mol
LogP6.44
Rot. Bonds6

About 1-(5-chlorothiophen-2-yl)-3-[2-fluoro-5-[4-(pyrrolidine-1-carboximidoyl)phenyl]phenyl]propan-1-one

1-(5-chlorothiophen-2-yl)-3-[2-fluoro-5-[4-(pyrrolidine-1-carboximidoyl)phenyl]phenyl]propan-1-one (PubChem CID 161219303) has the molecular formula C24H22ClFN2OS and a molecular weight of 440.97 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-[2-fluoro-5-[4-(pyrrolidine-1-carboximidoyl)phenyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3-[2-fluoro-5-[4-(pyrrolidine-1-carboximidoyl)phenyl]phenyl]propan-1-one
PubChem CID161219303
Molecular FormulaC24H22ClFN2OS
Molecular Weight440.97 g/mol
Exact Mass440.11
IUPAC Name1-(5-chlorothiophen-2-yl)-3-[2-fluoro-5-[4-(pyrrolidine-1-carboximidoyl)phenyl]phenyl]propan-1-one
SMILES[H]/N=C(/c1ccc(-c2ccc(F)c(CCC(=O)c3ccc(Cl)s3)c2)cc1)N1CCCC1
InChIInChI=1S/C24H22ClFN2OS/c25-23-12-11-22(30-23)21(29)10-8-19-15-18(7-9-20(19)26)16-3-5-17(6-4-16)24(27)28-13-1-2-14-28/h3-7,9,11-12,15,27H,1-2,8,10,13-14H2/b27-24-
InChIKeyUXHHAVAXSZGVHV-PNHLSOANSA-N
XLogP6.44
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.97
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-chlorothiophen-2-yl)-3-[2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,3-oxazol-4-yl]propan-1-one
CID 162193838
S-[2-[(5-chlorothiophene-2-carbonyl)amino]ethyl] 2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzenecarbothioate
CID 71505720
N-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 11668481
(3-chloro-4-fluorophenyl)-pyrrolidin-1-ylmethanimine
CID 63179175
ethyl 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,3-oxazol-2-yl]benzenecarboximidoyl]piperidine-4-carboxylate
CID 159823414
5-chloro-N-[[5-methyl-3-[4-(piperidine-1-carboximidoyl)phenyl]-2H-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 91566981
1-(5-chlorothiophen-2-yl)-3-[3-[2-cyclopentyloxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one
CID 160650851
5-chloro-N-(4-chlorophenyl)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide
CID 158539100
N-[(7R,7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-7-yl]-5-chlorothiophene-2-carboxamide
CID 91389203
5-chloro-N-(4-chlorophenyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide
CID 147923757
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(5-chlorothiophen-2-yl)butane-1,4-dione
CID 26959832
(4-chlorophenyl)-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 110802854

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-3-[2-fluoro-5-[4-(pyrrolidine-1-carboximidoyl)phenyl]phenyl]propan-1-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-3-[2-fluoro-5-[4-(pyrrolidine-1-carboximidoyl)phenyl]phenyl]propan-1-one (CID 161219303) is 1-(5-chlorothiophen-2-yl)-3-[2-fluoro-5-[4-(pyrrolidine-1-carboximidoyl)phenyl]phenyl]propan-1-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3-[2-fluoro-5-[4-(pyrrolidine-1-carboximidoyl)phenyl]phenyl]propan-1-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-[2-fluoro-5-[4-(pyrrolidine-1-carboximidoyl)phenyl]phenyl]propan-1-one is [H]/N=C(/c1ccc(-c2ccc(F)c(CCC(=O)c3ccc(Cl)s3)c2)cc1)N1CCCC1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-[2-fluoro-5-[4-(pyrrolidine-1-carboximidoyl)phenyl]phenyl]propan-1-one?
The InChIKey is UXHHAVAXSZGVHV-PNHLSOANSA-N. The full InChI is InChI=1S/C24H22ClFN2OS/c25-23-12-11-22(30-23)21(29)10-8-19-15-18(7-9-20(19)26)16-3-5-17(6-4-16)24(27)28-13-1-2-14-28/h3-7,9,11-12,15,27H,1-2,8,10,13-14H2/b27-24-.
What are the key properties of 1-(5-chlorothiophen-2-yl)-3-[2-fluoro-5-[4-(pyrrolidine-1-carboximidoyl)phenyl]phenyl]propan-1-one?
1-(5-chlorothiophen-2-yl)-3-[2-fluoro-5-[4-(pyrrolidine-1-carboximidoyl)phenyl]phenyl]propan-1-one has a molecular weight of 440.97 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-3-[2-fluoro-5-[4-(pyrrolidine-1-carboximidoyl)phenyl]phenyl]propan-1-one is sourced from PubChem (CID 161219303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).