N-[5-[2-chloro-5-[(Z)-1-ethenoxyprop-1-enyl]phenyl]thiophen-2-yl]-3-fluoropyridine-4-carboxamide

C21H16ClFN2O2S — CID 70323825

IUPACN-[5-[2-chloro-5-[(Z)-1-ethenoxyprop-1-enyl]phenyl]thiophen-2-yl]-3-fluoropyridine-4-carboxamide
SMILESC=CO/C(=C\C)c1ccc(Cl)c(-c2ccc(NC(=O)c3ccncc3F)s2)c1
InChIInChI=1S/C21H16ClFN2O2S/c1-3-18(27-4-2)13-5-6-16(22)15(11-13)19-7-8-20(28-19)25-21(26)14-9-10-24-12-17(14)23/h3-12H,2H2,1H3,(H,25,26)/b18-3-
InChIKeyKLSIETQVQWGBRP-ZUWFHJRGSA-N
MW414.89 g/mol
LogP6.38
Rot. Bonds6

About N-[5-[2-chloro-5-[(Z)-1-ethenoxyprop-1-enyl]phenyl]thiophen-2-yl]-3-fluoropyridine-4-carboxamide

N-[5-[2-chloro-5-[(Z)-1-ethenoxyprop-1-enyl]phenyl]thiophen-2-yl]-3-fluoropyridine-4-carboxamide (PubChem CID 70323825) has the molecular formula C21H16ClFN2O2S and a molecular weight of 414.89 g/mol. Its IUPAC name is N-[5-[2-chloro-5-[(Z)-1-ethenoxyprop-1-enyl]phenyl]thiophen-2-yl]-3-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[2-chloro-5-[(Z)-1-ethenoxyprop-1-enyl]phenyl]thiophen-2-yl]-3-fluoropyridine-4-carboxamide
PubChem CID70323825
Molecular FormulaC21H16ClFN2O2S
Molecular Weight414.89 g/mol
Exact Mass414.06
IUPAC NameN-[5-[2-chloro-5-[(Z)-1-ethenoxyprop-1-enyl]phenyl]thiophen-2-yl]-3-fluoropyridine-4-carboxamide
SMILESC=CO/C(=C\C)c1ccc(Cl)c(-c2ccc(NC(=O)c3ccncc3F)s2)c1
InChIInChI=1S/C21H16ClFN2O2S/c1-3-18(27-4-2)13-5-6-16(22)15(11-13)19-7-8-20(28-19)25-21(26)14-9-10-24-12-17(14)23/h3-12H,2H2,1H3,(H,25,26)/b18-3-
InChIKeyKLSIETQVQWGBRP-ZUWFHJRGSA-N
XLogP6.38
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.89
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-[5-[2-methyl-5-[(1Z)-1-sulfanylbuta-1,3-dienyl]phenyl]thiophen-2-yl]pyridine-4-carboxamide
CID 143270391
N-(5-acetyl-2-chlorophenyl)-3-fluoropyridine-4-carboxamide
CID 71917356
ethenyl 3-[5-[(3-fluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-N,4-dimethylbenzenecarboximidate
CID 70323331
N-(4-chloro-3-methoxyphenyl)-3-fluoropyridine-4-carboxamide
CID 99842680
5-[2-chloro-5-(C-ethyl-N-methylcarbonimidoyl)phenyl]-N-[1-(3-fluoro-5-methyl-4-pyridinyl)ethenyl]thiophen-2-amine
CID 143270393
N-(3,5-dichloro-4-hydroxyphenyl)-3-fluoropyridine-4-carboxamide
CID 82885551
N-(5-amino-2-chlorophenyl)-3-fluoropyridine-4-carboxamide
CID 64950063
N-(3,5-dichlorophenyl)-3-fluoropyridine-4-carboxamide
CID 115645307
4-chloro-3-(3-fluoro-4-pyridinyl)benzoic acid
CID 107989864
N-(6-chloro-5-methyl-3-pyridinyl)-3-fluoropyridine-4-carboxamide
CID 103745275
N-(3-chloro-4-pyridin-4-yloxyphenyl)-3-fluoropyridine-4-carboxamide
CID 122142167
N-(2-bromo-4-chlorophenyl)-3-fluoropyridine-4-carboxamide
CID 81024129

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-chloro-5-[(Z)-1-ethenoxyprop-1-enyl]phenyl]thiophen-2-yl]-3-fluoropyridine-4-carboxamide?
The IUPAC name of N-[5-[2-chloro-5-[(Z)-1-ethenoxyprop-1-enyl]phenyl]thiophen-2-yl]-3-fluoropyridine-4-carboxamide (CID 70323825) is N-[5-[2-chloro-5-[(Z)-1-ethenoxyprop-1-enyl]phenyl]thiophen-2-yl]-3-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[5-[2-chloro-5-[(Z)-1-ethenoxyprop-1-enyl]phenyl]thiophen-2-yl]-3-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[5-[2-chloro-5-[(Z)-1-ethenoxyprop-1-enyl]phenyl]thiophen-2-yl]-3-fluoropyridine-4-carboxamide is C=CO/C(=C\C)c1ccc(Cl)c(-c2ccc(NC(=O)c3ccncc3F)s2)c1.
What is the InChIKey of N-[5-[2-chloro-5-[(Z)-1-ethenoxyprop-1-enyl]phenyl]thiophen-2-yl]-3-fluoropyridine-4-carboxamide?
The InChIKey is KLSIETQVQWGBRP-ZUWFHJRGSA-N. The full InChI is InChI=1S/C21H16ClFN2O2S/c1-3-18(27-4-2)13-5-6-16(22)15(11-13)19-7-8-20(28-19)25-21(26)14-9-10-24-12-17(14)23/h3-12H,2H2,1H3,(H,25,26)/b18-3-.
What are the key properties of N-[5-[2-chloro-5-[(Z)-1-ethenoxyprop-1-enyl]phenyl]thiophen-2-yl]-3-fluoropyridine-4-carboxamide?
N-[5-[2-chloro-5-[(Z)-1-ethenoxyprop-1-enyl]phenyl]thiophen-2-yl]-3-fluoropyridine-4-carboxamide has a molecular weight of 414.89 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-chloro-5-[(Z)-1-ethenoxyprop-1-enyl]phenyl]thiophen-2-yl]-3-fluoropyridine-4-carboxamide is sourced from PubChem (CID 70323825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).