[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

C23H25N2O2S+ — CID 9051967

IUPAC[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)[NH2+][C@@H](c2ccc(C)cc2)c2cccs2)c1
InChIInChI=1S/C23H24N2O2S/c1-15-9-11-18(12-10-15)22(21-8-5-13-28-21)24-16(2)23(27)25-20-7-4-6-19(14-20)17(3)26/h4-14,16,22,24H,1-3H3,(H,25,27)/p+1/t16-,22-/m0/s1
InChIKeyXSBFPEWFLZTTGM-AOMKIAJQSA-O
MW393.53 g/mol
LogP3.94
Rot. Bonds7

About [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (PubChem CID 9051967) has the molecular formula C23H25N2O2S+ and a molecular weight of 393.53 g/mol. Its IUPAC name is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
PubChem CID9051967
Molecular FormulaC23H25N2O2S+
Molecular Weight393.53 g/mol
Exact Mass393.16
IUPAC Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)[NH2+][C@@H](c2ccc(C)cc2)c2cccs2)c1
InChIInChI=1S/C23H24N2O2S/c1-15-9-11-18(12-10-15)22(21-8-5-13-28-21)24-16(2)23(27)25-20-7-4-6-19(14-20)17(3)26/h4-14,16,22,24H,1-3H3,(H,25,27)/p+1/t16-,22-/m0/s1
InChIKeyXSBFPEWFLZTTGM-AOMKIAJQSA-O
XLogP3.94
TPSA62.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium with MolForge

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Related Compounds

[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868453
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
CID 9052432
(2R)-N-(3-acetylphenyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9051976
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867607
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium
CID 8869706
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051374
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051205
(2S)-N-(3-methylphenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9052277
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052405
[2-(3-fluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052012
[2-(3-chloroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051679
[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
CID 9136328

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (CID 9051967) is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The canonical SMILES for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is CC(=O)c1cccc(NC(=O)[C@H](C)[NH2+][C@@H](c2ccc(C)cc2)c2cccs2)c1.
What is the InChIKey of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The InChIKey is XSBFPEWFLZTTGM-AOMKIAJQSA-O. The full InChI is InChI=1S/C23H24N2O2S/c1-15-9-11-18(12-10-15)22(21-8-5-13-28-21)24-16(2)23(27)25-20-7-4-6-19(14-20)17(3)26/h4-14,16,22,24H,1-3H3,(H,25,27)/p+1/t16-,22-/m0/s1.
What are the key properties of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium has a molecular weight of 393.53 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 9051967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).