[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

C22H24ClN2O2S+ — CID 9052114

IUPAC[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCOc1ccc(Cl)cc1NC(=O)[C@@H](C)[NH2+][C@@H](c1ccc(C)cc1)c1cccs1
InChIInChI=1S/C22H23ClN2O2S/c1-14-6-8-16(9-7-14)21(20-5-4-12-28-20)24-15(2)22(26)25-18-13-17(23)10-11-19(18)27-3/h4-13,15,21,24H,1-3H3,(H,25,26)/p+1/t15-,21+/m1/s1
InChIKeyCEDBOCQBXHVLRT-VFNWGFHPSA-O
MW415.97 g/mol
LogP4.40
Rot. Bonds7

About [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (PubChem CID 9052114) has the molecular formula C22H24ClN2O2S+ and a molecular weight of 415.97 g/mol. Its IUPAC name is [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
PubChem CID9052114
Molecular FormulaC22H24ClN2O2S+
Molecular Weight415.97 g/mol
Exact Mass415.12
IUPAC Name[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCOc1ccc(Cl)cc1NC(=O)[C@@H](C)[NH2+][C@@H](c1ccc(C)cc1)c1cccs1
InChIInChI=1S/C22H23ClN2O2S/c1-14-6-8-16(9-7-14)21(20-5-4-12-28-20)24-15(2)22(26)25-18-13-17(23)10-11-19(18)27-3/h4-13,15,21,24H,1-3H3,(H,25,26)/p+1/t15-,21+/m1/s1
InChIKeyCEDBOCQBXHVLRT-VFNWGFHPSA-O
XLogP4.40
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium with MolForge

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Related Compounds

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050863
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9052115
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051308
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051311
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050636
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
CID 9052432
[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868453
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9391938
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-[(R)-(4-methylphenyl)-phenylmethyl]azanium
CID 9391931
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051205
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867607
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867469

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The IUPAC name of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (CID 9052114) is [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The canonical SMILES for [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is COc1ccc(Cl)cc1NC(=O)[C@@H](C)[NH2+][C@@H](c1ccc(C)cc1)c1cccs1.
What is the InChIKey of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The InChIKey is CEDBOCQBXHVLRT-VFNWGFHPSA-O. The full InChI is InChI=1S/C22H23ClN2O2S/c1-14-6-8-16(9-7-14)21(20-5-4-12-28-20)24-15(2)22(26)25-18-13-17(23)10-11-19(18)27-3/h4-13,15,21,24H,1-3H3,(H,25,26)/p+1/t15-,21+/m1/s1.
What are the key properties of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium has a molecular weight of 415.97 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 9052114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).