[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium

C16H16FN4O2S+ — CID 2658673

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1cccc(F)c1)CC(=O)Nc1sccc1C#N
InChIInChI=1S/C16H15FN4O2S/c1-21(9-14(22)19-13-4-2-3-12(17)7-13)10-15(23)20-16-11(8-18)5-6-24-16/h2-7H,9-10H2,1H3,(H,19,22)(H,20,23)/p+1
InChIKeyRDWBCFPNWXYRMX-UHFFFAOYSA-O
MW347.40 g/mol
LogP0.85
Rot. Bonds6

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium (PubChem CID 2658673) has the molecular formula C16H16FN4O2S+ and a molecular weight of 347.40 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
PubChem CID2658673
Molecular FormulaC16H16FN4O2S+
Molecular Weight347.40 g/mol
Exact Mass347.10
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1cccc(F)c1)CC(=O)Nc1sccc1C#N
InChIInChI=1S/C16H15FN4O2S/c1-21(9-14(22)19-13-4-2-3-12(17)7-13)10-15(23)20-16-11(8-18)5-6-24-16/h2-7H,9-10H2,1H3,(H,19,22)(H,20,23)/p+1
InChIKeyRDWBCFPNWXYRMX-UHFFFAOYSA-O
XLogP0.85
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium (CID 2658673) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium is C[NH+](CC(=O)Nc1cccc(F)c1)CC(=O)Nc1sccc1C#N.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is RDWBCFPNWXYRMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15FN4O2S/c1-21(9-14(22)19-13-4-2-3-12(17)7-13)10-15(23)20-16-11(8-18)5-6-24-16/h2-7H,9-10H2,1H3,(H,19,22)(H,20,23)/p+1.
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 347.40 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 2658673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).