2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)thiophene-3-carboxamide

C26H20FN3O2S — CID 17371665

IUPAC2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)thiophene-3-carboxamide
SMILESO=C(NCc1ccco1)c1ccsc1/N=C/c1cn(Cc2ccccc2F)c2ccccc12
InChIInChI=1S/C26H20FN3O2S/c27-23-9-3-1-6-18(23)16-30-17-19(21-8-2-4-10-24(21)30)14-29-26-22(11-13-33-26)25(31)28-15-20-7-5-12-32-20/h1-14,17H,15-16H2,(H,28,31)/b29-14+
InChIKeyTTYCYGSCLYVTLT-IPPBACCNSA-N
MW457.53 g/mol
LogP6.16
Rot. Bonds7

About 2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)thiophene-3-carboxamide

2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)thiophene-3-carboxamide (PubChem CID 17371665) has the molecular formula C26H20FN3O2S and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)thiophene-3-carboxamide
PubChem CID17371665
Molecular FormulaC26H20FN3O2S
Molecular Weight457.53 g/mol
Exact Mass457.13
IUPAC Name2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)thiophene-3-carboxamide
SMILESO=C(NCc1ccco1)c1ccsc1/N=C/c1cn(Cc2ccccc2F)c2ccccc12
InChIInChI=1S/C26H20FN3O2S/c27-23-9-3-1-6-18(23)16-30-17-19(21-8-2-4-10-24(21)30)14-29-26-22(11-13-33-26)25(31)28-15-20-7-5-12-32-20/h1-14,17H,15-16H2,(H,28,31)/b29-14+
InChIKeyTTYCYGSCLYVTLT-IPPBACCNSA-N
XLogP6.16
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)thiophene-3-carboxamide?
The IUPAC name of 2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)thiophene-3-carboxamide (CID 17371665) is 2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)thiophene-3-carboxamide.
What is the SMILES notation for 2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)thiophene-3-carboxamide?
The canonical SMILES for 2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)thiophene-3-carboxamide is O=C(NCc1ccco1)c1ccsc1/N=C/c1cn(Cc2ccccc2F)c2ccccc12.
What is the InChIKey of 2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)thiophene-3-carboxamide?
The InChIKey is TTYCYGSCLYVTLT-IPPBACCNSA-N. The full InChI is InChI=1S/C26H20FN3O2S/c27-23-9-3-1-6-18(23)16-30-17-19(21-8-2-4-10-24(21)30)14-29-26-22(11-13-33-26)25(31)28-15-20-7-5-12-32-20/h1-14,17H,15-16H2,(H,28,31)/b29-14+.
What are the key properties of 2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)thiophene-3-carboxamide?
2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)thiophene-3-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-N-(furan-2-ylmethyl)thiophene-3-carboxamide is sourced from PubChem (CID 17371665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).