[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium

C15H14F2N3OS+ — CID 9377129

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1sccc1C#N)c1ccc(F)c(F)c1
InChIInChI=1S/C15H13F2N3OS/c1-9(10-2-3-12(16)13(17)6-10)19-8-14(21)20-15-11(7-18)4-5-22-15/h2-6,9,19H,8H2,1H3,(H,20,21)/p+1/t9-/m0/s1
InChIKeyFJMVSDHMJUKBRF-VIFPVBQESA-O
MW322.36 g/mol
LogP2.16
Rot. Bonds5

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium (PubChem CID 9377129) has the molecular formula C15H14F2N3OS+ and a molecular weight of 322.36 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
PubChem CID9377129
Molecular FormulaC15H14F2N3OS+
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1sccc1C#N)c1ccc(F)c(F)c1
InChIInChI=1S/C15H13F2N3OS/c1-9(10-2-3-12(16)13(17)6-10)19-8-14(21)20-15-11(7-18)4-5-22-15/h2-6,9,19H,8H2,1H3,(H,20,21)/p+1/t9-/m0/s1
InChIKeyFJMVSDHMJUKBRF-VIFPVBQESA-O
XLogP2.16
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376303
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium
CID 9377850
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9377097
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8919655
[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 8834270
[(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 9263577
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9044003
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]azanium
CID 9376531
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8638737
[2-(4-tert-butylanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376285
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376397
[2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9375590

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium (CID 9377129) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium is C[C@H]([NH2+]CC(=O)Nc1sccc1C#N)c1ccc(F)c(F)c1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium?
The InChIKey is FJMVSDHMJUKBRF-VIFPVBQESA-O. The full InChI is InChI=1S/C15H13F2N3OS/c1-9(10-2-3-12(16)13(17)6-10)19-8-14(21)20-15-11(7-18)4-5-22-15/h2-6,9,19H,8H2,1H3,(H,20,21)/p+1/t9-/m0/s1.
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium has a molecular weight of 322.36 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium is sourced from PubChem (CID 9377129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).