[2-(3-fluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

C20H20FN2OS+ — CID 9052012

IUPAC[2-(3-fluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCc1ccc([C@H]([NH2+]CC(=O)Nc2cccc(F)c2)c2cccs2)cc1
InChIInChI=1S/C20H19FN2OS/c1-14-7-9-15(10-8-14)20(18-6-3-11-25-18)22-13-19(24)23-17-5-2-4-16(21)12-17/h2-12,20,22H,13H2,1H3,(H,23,24)/p+1/t20-/m0/s1
InChIKeyOTBWTMJJMRGQAI-FQEVSTJZSA-O
MW355.46 g/mol
LogP3.49
Rot. Bonds6

About [2-(3-fluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

[2-(3-fluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (PubChem CID 9052012) has the molecular formula C20H20FN2OS+ and a molecular weight of 355.46 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
PubChem CID9052012
Molecular FormulaC20H20FN2OS+
Molecular Weight355.46 g/mol
Exact Mass355.13
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCc1ccc([C@H]([NH2+]CC(=O)Nc2cccc(F)c2)c2cccs2)cc1
InChIInChI=1S/C20H19FN2OS/c1-14-7-9-15(10-8-14)20(18-6-3-11-25-18)22-13-19(24)23-17-5-2-4-16(21)12-17/h2-12,20,22H,13H2,1H3,(H,23,24)/p+1/t20-/m0/s1
InChIKeyOTBWTMJJMRGQAI-FQEVSTJZSA-O
XLogP3.49
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9051932
[2-(3-chloroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051679
[2-(3-methoxyanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051720
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-nitroanilino)-2-oxoethyl]azanium
CID 9051888
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868342
[2-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050415
[2-(3-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862498
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium
CID 8868307
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769614
[2-(2,5-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050758
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052172
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 9051787

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (CID 9052012) is [2-(3-fluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is Cc1ccc([C@H]([NH2+]CC(=O)Nc2cccc(F)c2)c2cccs2)cc1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The InChIKey is OTBWTMJJMRGQAI-FQEVSTJZSA-O. The full InChI is InChI=1S/C20H19FN2OS/c1-14-7-9-15(10-8-14)20(18-6-3-11-25-18)22-13-19(24)23-17-5-2-4-16(21)12-17/h2-12,20,22H,13H2,1H3,(H,23,24)/p+1/t20-/m0/s1.
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
[2-(3-fluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium has a molecular weight of 355.46 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 9052012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).