4-cyano-N-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-fluorobenzamide

C22H18FN5OS — CID 4234264

IUPAC4-cyano-N-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-fluorobenzamide
SMILESCc1sc(-n2c(C)cc(C=NNC(=O)c3ccc(C#N)cc3F)c2C)c(C#N)c1C
InChIInChI=1S/C22H18FN5OS/c1-12-7-17(14(3)28(12)22-19(10-25)13(2)15(4)30-22)11-26-27-21(29)18-6-5-16(9-24)8-20(18)23/h5-8,11H,1-4H3,(H,27,29)
InChIKeyKMEYZWOSFVEWEL-UHFFFAOYSA-N
MW419.49 g/mol
LogP4.42
Rot. Bonds4

About 4-cyano-N-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-fluorobenzamide

4-cyano-N-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-fluorobenzamide (PubChem CID 4234264) has the molecular formula C22H18FN5OS and a molecular weight of 419.49 g/mol. Its IUPAC name is 4-cyano-N-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-fluorobenzamide.

Molecular Properties

Compound Name4-cyano-N-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-fluorobenzamide
PubChem CID4234264
Molecular FormulaC22H18FN5OS
Molecular Weight419.49 g/mol
Exact Mass419.12
IUPAC Name4-cyano-N-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-fluorobenzamide
SMILESCc1sc(-n2c(C)cc(C=NNC(=O)c3ccc(C#N)cc3F)c2C)c(C#N)c1C
InChIInChI=1S/C22H18FN5OS/c1-12-7-17(14(3)28(12)22-19(10-25)13(2)15(4)30-22)11-26-27-21(29)18-6-5-16(9-24)8-20(18)23/h5-8,11H,1-4H3,(H,27,29)
InChIKeyKMEYZWOSFVEWEL-UHFFFAOYSA-N
XLogP4.42
TPSA93.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-fluorobenzamide?
The IUPAC name of 4-cyano-N-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-fluorobenzamide (CID 4234264) is 4-cyano-N-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-fluorobenzamide.
What is the SMILES notation for 4-cyano-N-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-fluorobenzamide?
The canonical SMILES for 4-cyano-N-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-fluorobenzamide is Cc1sc(-n2c(C)cc(C=NNC(=O)c3ccc(C#N)cc3F)c2C)c(C#N)c1C.
What is the InChIKey of 4-cyano-N-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-fluorobenzamide?
The InChIKey is KMEYZWOSFVEWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5OS/c1-12-7-17(14(3)28(12)22-19(10-25)13(2)15(4)30-22)11-26-27-21(29)18-6-5-16(9-24)8-20(18)23/h5-8,11H,1-4H3,(H,27,29).
What are the key properties of 4-cyano-N-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-fluorobenzamide?
4-cyano-N-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-fluorobenzamide has a molecular weight of 419.49 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-fluorobenzamide is sourced from PubChem (CID 4234264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).