4-amino-2-(ethylamino)-5-(4-fluorobenzoyl)thiophene-3-carbonitrile

C14H12FN3OS — CID 912882

IUPAC4-amino-2-(ethylamino)-5-(4-fluorobenzoyl)thiophene-3-carbonitrile
SMILESCCNc1sc(C(=O)c2ccc(F)cc2)c(N)c1C#N
InChIInChI=1S/C14H12FN3OS/c1-2-18-14-10(7-16)11(17)13(20-14)12(19)8-3-5-9(15)6-4-8/h3-6,18H,2,17H2,1H3
InChIKeyCFVKTBSGSVGORQ-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.00
Rot. Bonds4

About 4-amino-2-(ethylamino)-5-(4-fluorobenzoyl)thiophene-3-carbonitrile

4-amino-2-(ethylamino)-5-(4-fluorobenzoyl)thiophene-3-carbonitrile (PubChem CID 912882) has the molecular formula C14H12FN3OS and a molecular weight of 289.34 g/mol. Its IUPAC name is 4-amino-2-(ethylamino)-5-(4-fluorobenzoyl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(ethylamino)-5-(4-fluorobenzoyl)thiophene-3-carbonitrile
PubChem CID912882
Molecular FormulaC14H12FN3OS
Molecular Weight289.34 g/mol
Exact Mass289.07
IUPAC Name4-amino-2-(ethylamino)-5-(4-fluorobenzoyl)thiophene-3-carbonitrile
SMILESCCNc1sc(C(=O)c2ccc(F)cc2)c(N)c1C#N
InChIInChI=1S/C14H12FN3OS/c1-2-18-14-10(7-16)11(17)13(20-14)12(19)8-3-5-9(15)6-4-8/h3-6,18H,2,17H2,1H3
InChIKeyCFVKTBSGSVGORQ-UHFFFAOYSA-N
XLogP3.00
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(ethylamino)-5-(4-fluorobenzoyl)thiophene-3-carbonitrile?
The IUPAC name of 4-amino-2-(ethylamino)-5-(4-fluorobenzoyl)thiophene-3-carbonitrile (CID 912882) is 4-amino-2-(ethylamino)-5-(4-fluorobenzoyl)thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-2-(ethylamino)-5-(4-fluorobenzoyl)thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-2-(ethylamino)-5-(4-fluorobenzoyl)thiophene-3-carbonitrile is CCNc1sc(C(=O)c2ccc(F)cc2)c(N)c1C#N.
What is the InChIKey of 4-amino-2-(ethylamino)-5-(4-fluorobenzoyl)thiophene-3-carbonitrile?
The InChIKey is CFVKTBSGSVGORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3OS/c1-2-18-14-10(7-16)11(17)13(20-14)12(19)8-3-5-9(15)6-4-8/h3-6,18H,2,17H2,1H3.
What are the key properties of 4-amino-2-(ethylamino)-5-(4-fluorobenzoyl)thiophene-3-carbonitrile?
4-amino-2-(ethylamino)-5-(4-fluorobenzoyl)thiophene-3-carbonitrile has a molecular weight of 289.34 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(ethylamino)-5-(4-fluorobenzoyl)thiophene-3-carbonitrile is sourced from PubChem (CID 912882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).