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

C17H18FN4O2S+ — CID 9250482

IUPAC[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CCC(=O)Nc1sccc1C#N)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C17H17FN4O2S/c1-22(11-16(24)20-14-4-2-3-13(18)9-14)7-5-15(23)21-17-12(10-19)6-8-25-17/h2-4,6,8-9H,5,7,11H2,1H3,(H,20,24)(H,21,23)/p+1
InChIKeyIMFNAWMTAXXCFD-UHFFFAOYSA-O
MW361.42 g/mol
LogP1.24
Rot. Bonds7

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

[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium (PubChem CID 9250482) has the molecular formula C17H18FN4O2S+ and a molecular weight of 361.42 g/mol. Its IUPAC name is [3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
PubChem CID9250482
Molecular FormulaC17H18FN4O2S+
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CCC(=O)Nc1sccc1C#N)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C17H17FN4O2S/c1-22(11-16(24)20-14-4-2-3-13(18)9-14)7-5-15(23)21-17-12(10-19)6-8-25-17/h2-4,6,8-9H,5,7,11H2,1H3,(H,20,24)(H,21,23)/p+1
InChIKeyIMFNAWMTAXXCFD-UHFFFAOYSA-O
XLogP1.24
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylazanium
CID 9167380
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 2658601
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9433890
(4-chlorophenyl)methyl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylazanium
CID 9040917
[2-(3-acetylanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250573
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339673
[(1S)-1-cyanoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9223815
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250377
3-cyano-N-(3-fluorophenyl)propanamide
CID 82111905
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 9045712
[2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9250680
(4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8908190

Frequently Asked Questions

What is the IUPAC name of [3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium (CID 9250482) is [3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium is C[NH+](CCC(=O)Nc1sccc1C#N)CC(=O)Nc1cccc(F)c1.
What is the InChIKey of [3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is IMFNAWMTAXXCFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17FN4O2S/c1-22(11-16(24)20-14-4-2-3-13(18)9-14)7-5-15(23)21-17-12(10-19)6-8-25-17/h2-4,6,8-9H,5,7,11H2,1H3,(H,20,24)(H,21,23)/p+1.
What are the key properties of [3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 361.42 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9250482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).