5-[2-chloro-5-(C-ethyl-N-methylcarbonimidoyl)phenyl]-N-[1-(3-fluoro-5-methyl-4-pyridinyl)ethenyl]thiophen-2-amine

C22H21ClFN3S — CID 143270393

IUPAC5-[2-chloro-5-(C-ethyl-N-methylcarbonimidoyl)phenyl]-N-[1-(3-fluoro-5-methyl-4-pyridinyl)ethenyl]thiophen-2-amine
SMILESC=C(Nc1ccc(-c2cc(/C(CC)=N/C)ccc2Cl)s1)c1c(C)cncc1F
InChIInChI=1S/C22H21ClFN3S/c1-5-19(25-4)15-6-7-17(23)16(10-15)20-8-9-21(28-20)27-14(3)22-13(2)11-26-12-18(22)24/h6-12,27H,3,5H2,1-2,4H3/b25-19+
InChIKeyXYVATZXAJHLOPO-NCELDCMTSA-N
MW413.95 g/mol
LogP6.82
Rot. Bonds6

About 5-[2-chloro-5-(C-ethyl-N-methylcarbonimidoyl)phenyl]-N-[1-(3-fluoro-5-methyl-4-pyridinyl)ethenyl]thiophen-2-amine

5-[2-chloro-5-(C-ethyl-N-methylcarbonimidoyl)phenyl]-N-[1-(3-fluoro-5-methyl-4-pyridinyl)ethenyl]thiophen-2-amine (PubChem CID 143270393) has the molecular formula C22H21ClFN3S and a molecular weight of 413.95 g/mol. Its IUPAC name is 5-[2-chloro-5-(C-ethyl-N-methylcarbonimidoyl)phenyl]-N-[1-(3-fluoro-5-methyl-4-pyridinyl)ethenyl]thiophen-2-amine.

Molecular Properties

Compound Name5-[2-chloro-5-(C-ethyl-N-methylcarbonimidoyl)phenyl]-N-[1-(3-fluoro-5-methyl-4-pyridinyl)ethenyl]thiophen-2-amine
PubChem CID143270393
Molecular FormulaC22H21ClFN3S
Molecular Weight413.95 g/mol
Exact Mass413.11
IUPAC Name5-[2-chloro-5-(C-ethyl-N-methylcarbonimidoyl)phenyl]-N-[1-(3-fluoro-5-methyl-4-pyridinyl)ethenyl]thiophen-2-amine
SMILESC=C(Nc1ccc(-c2cc(/C(CC)=N/C)ccc2Cl)s1)c1c(C)cncc1F
InChIInChI=1S/C22H21ClFN3S/c1-5-19(25-4)15-6-7-17(23)16(10-15)20-8-9-21(28-20)27-14(3)22-13(2)11-26-12-18(22)24/h6-12,27H,3,5H2,1-2,4H3/b25-19+
InChIKeyXYVATZXAJHLOPO-NCELDCMTSA-N
XLogP6.82
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.95
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(C-ethyl-N-methylcarbonimidoyl)phenyl]-N-[1-(3-fluoro-5-methyl-4-pyridinyl)ethenyl]thiophen-2-amine?
The IUPAC name of 5-[2-chloro-5-(C-ethyl-N-methylcarbonimidoyl)phenyl]-N-[1-(3-fluoro-5-methyl-4-pyridinyl)ethenyl]thiophen-2-amine (CID 143270393) is 5-[2-chloro-5-(C-ethyl-N-methylcarbonimidoyl)phenyl]-N-[1-(3-fluoro-5-methyl-4-pyridinyl)ethenyl]thiophen-2-amine.
What is the SMILES notation for 5-[2-chloro-5-(C-ethyl-N-methylcarbonimidoyl)phenyl]-N-[1-(3-fluoro-5-methyl-4-pyridinyl)ethenyl]thiophen-2-amine?
The canonical SMILES for 5-[2-chloro-5-(C-ethyl-N-methylcarbonimidoyl)phenyl]-N-[1-(3-fluoro-5-methyl-4-pyridinyl)ethenyl]thiophen-2-amine is C=C(Nc1ccc(-c2cc(/C(CC)=N/C)ccc2Cl)s1)c1c(C)cncc1F.
What is the InChIKey of 5-[2-chloro-5-(C-ethyl-N-methylcarbonimidoyl)phenyl]-N-[1-(3-fluoro-5-methyl-4-pyridinyl)ethenyl]thiophen-2-amine?
The InChIKey is XYVATZXAJHLOPO-NCELDCMTSA-N. The full InChI is InChI=1S/C22H21ClFN3S/c1-5-19(25-4)15-6-7-17(23)16(10-15)20-8-9-21(28-20)27-14(3)22-13(2)11-26-12-18(22)24/h6-12,27H,3,5H2,1-2,4H3/b25-19+.
What are the key properties of 5-[2-chloro-5-(C-ethyl-N-methylcarbonimidoyl)phenyl]-N-[1-(3-fluoro-5-methyl-4-pyridinyl)ethenyl]thiophen-2-amine?
5-[2-chloro-5-(C-ethyl-N-methylcarbonimidoyl)phenyl]-N-[1-(3-fluoro-5-methyl-4-pyridinyl)ethenyl]thiophen-2-amine has a molecular weight of 413.95 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-(C-ethyl-N-methylcarbonimidoyl)phenyl]-N-[1-(3-fluoro-5-methyl-4-pyridinyl)ethenyl]thiophen-2-amine is sourced from PubChem (CID 143270393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).