[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

C23H27N2O2S+ — CID 8867469

IUPAC[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCOc1ccc(CNC(=O)[C@H](C)[NH2+][C@@H](c2ccc(C)cc2)c2cccs2)cc1
InChIInChI=1S/C23H26N2O2S/c1-16-6-10-19(11-7-16)22(21-5-4-14-28-21)25-17(2)23(26)24-15-18-8-12-20(27-3)13-9-18/h4-14,17,22,25H,15H2,1-3H3,(H,24,26)/p+1/t17-,22-/m0/s1
InChIKeyGWJUBFMIHULIJW-JTSKRJEESA-O
MW395.55 g/mol
LogP3.42
Rot. Bonds8

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

[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (PubChem CID 8867469) has the molecular formula C23H27N2O2S+ and a molecular weight of 395.55 g/mol. Its IUPAC name is [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
PubChem CID8867469
Molecular FormulaC23H27N2O2S+
Molecular Weight395.55 g/mol
Exact Mass395.18
IUPAC Name[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCOc1ccc(CNC(=O)[C@H](C)[NH2+][C@@H](c2ccc(C)cc2)c2cccs2)cc1
InChIInChI=1S/C23H26N2O2S/c1-16-6-10-19(11-7-16)22(21-5-4-14-28-21)25-17(2)23(26)24-15-18-8-12-20(27-3)13-9-18/h4-14,17,22,25H,15H2,1-3H3,(H,24,26)/p+1/t17-,22-/m0/s1
InChIKeyGWJUBFMIHULIJW-JTSKRJEESA-O
XLogP3.42
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-[(4-methoxyphenyl)methylamino]-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
N-[(4-methoxyphenyl)methyl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051908
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867098
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867607
1-[(4-methoxyphenyl)methyl]-3-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]thiourea
CID 9283736
2-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpropanamide
CID 110296913
(2R)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 8769242
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769393
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
CID 9052432
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052114
[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium
CID 9126343
[(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-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (CID 8867469) is [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The canonical SMILES for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is COc1ccc(CNC(=O)[C@H](C)[NH2+][C@@H](c2ccc(C)cc2)c2cccs2)cc1.
What is the InChIKey of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The InChIKey is GWJUBFMIHULIJW-JTSKRJEESA-O. The full InChI is InChI=1S/C23H26N2O2S/c1-16-6-10-19(11-7-16)22(21-5-4-14-28-21)25-17(2)23(26)24-15-18-8-12-20(27-3)13-9-18/h4-14,17,22,25H,15H2,1-3H3,(H,24,26)/p+1/t17-,22-/m0/s1.
What are the key properties of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium has a molecular weight of 395.55 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 8867469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).