N-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide

C23H19FN4O2S2 — CID 55844238

IUPACN-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
SMILESCc1csc(SCc2c(C(=O)NCCNc3cccc(F)c3C#N)oc3ccccc23)n1
InChIInChI=1S/C23H19FN4O2S2/c1-14-12-31-23(28-14)32-13-17-15-5-2-3-8-20(15)30-21(17)22(29)27-10-9-26-19-7-4-6-18(24)16(19)11-25/h2-8,12,26H,9-10,13H2,1H3,(H,27,29)
InChIKeyNRZQGNCGAPSPGN-UHFFFAOYSA-N
MW466.56 g/mol
LogP5.34
Rot. Bonds8

About N-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide

N-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide (PubChem CID 55844238) has the molecular formula C23H19FN4O2S2 and a molecular weight of 466.56 g/mol. Its IUPAC name is N-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
PubChem CID55844238
Molecular FormulaC23H19FN4O2S2
Molecular Weight466.56 g/mol
Exact Mass466.09
IUPAC NameN-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
SMILESCc1csc(SCc2c(C(=O)NCCNc3cccc(F)c3C#N)oc3ccccc23)n1
InChIInChI=1S/C23H19FN4O2S2/c1-14-12-31-23(28-14)32-13-17-15-5-2-3-8-20(15)30-21(17)22(29)27-10-9-26-19-7-4-6-18(24)16(19)11-25/h2-8,12,26H,9-10,13H2,1H3,(H,27,29)
InChIKeyNRZQGNCGAPSPGN-UHFFFAOYSA-N
XLogP5.34
TPSA90.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide (CID 55844238) is N-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide is Cc1csc(SCc2c(C(=O)NCCNc3cccc(F)c3C#N)oc3ccccc23)n1.
What is the InChIKey of N-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The InChIKey is NRZQGNCGAPSPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2S2/c1-14-12-31-23(28-14)32-13-17-15-5-2-3-8-20(15)30-21(17)22(29)27-10-9-26-19-7-4-6-18(24)16(19)11-25/h2-8,12,26H,9-10,13H2,1H3,(H,27,29).
What are the key properties of N-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
N-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide has a molecular weight of 466.56 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55844238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).