[2-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium

C19H17F2N2OS+ — CID 9050415

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
SMILESO=C(C[NH2+][C@H](c1ccccc1)c1cccs1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H16F2N2OS/c20-15-9-8-14(11-16(15)21)23-18(24)12-22-19(17-7-4-10-25-17)13-5-2-1-3-6-13/h1-11,19,22H,12H2,(H,23,24)/p+1/t19-/m1/s1
InChIKeyWQBXWUZRHNDCIP-LJQANCHMSA-O
MW359.42 g/mol
LogP3.32
Rot. Bonds6

About [2-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium

[2-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium (PubChem CID 9050415) has the molecular formula C19H17F2N2OS+ and a molecular weight of 359.42 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
PubChem CID9050415
Molecular FormulaC19H17F2N2OS+
Molecular Weight359.42 g/mol
Exact Mass359.10
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
SMILESO=C(C[NH2+][C@H](c1ccccc1)c1cccs1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H16F2N2OS/c20-15-9-8-14(11-16(15)21)23-18(24)12-22-19(17-7-4-10-25-17)13-5-2-1-3-6-13/h1-11,19,22H,12H2,(H,23,24)/p+1/t19-/m1/s1
InChIKeyWQBXWUZRHNDCIP-LJQANCHMSA-O
XLogP3.32
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2,5-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050758
[2-(3,4-difluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9392634
[2-(3-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862498
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051091
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9029961
[2-(3-fluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052012
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9298013
[2-(3-chloroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051679
[2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051415
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866542
[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
CID 8997999
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9051932

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium (CID 9050415) is [2-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium is O=C(C[NH2+][C@H](c1ccccc1)c1cccs1)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The InChIKey is WQBXWUZRHNDCIP-LJQANCHMSA-O. The full InChI is InChI=1S/C19H16F2N2OS/c20-15-9-8-14(11-16(15)21)23-18(24)12-22-19(17-7-4-10-25-17)13-5-2-1-3-6-13/h1-11,19,22H,12H2,(H,23,24)/p+1/t19-/m1/s1.
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
[2-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium has a molecular weight of 359.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium is sourced from PubChem (CID 9050415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).