[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium

C23H27N2OS+ — CID 9051787

IUPAC[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
SMILESCc1ccc([C@H]([NH2+]CC(=O)Nc2ccccc2C(C)C)c2cccs2)cc1
InChIInChI=1S/C23H26N2OS/c1-16(2)19-7-4-5-8-20(19)25-22(26)15-24-23(21-9-6-14-27-21)18-12-10-17(3)11-13-18/h4-14,16,23-24H,15H2,1-3H3,(H,25,26)/p+1/t23-/m0/s1
InChIKeyJIRZGZWSOGLIJZ-QHCPKHFHSA-O
MW379.55 g/mol
LogP4.47
Rot. Bonds7

About [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium

[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium (PubChem CID 9051787) has the molecular formula C23H27N2OS+ and a molecular weight of 379.55 g/mol. Its IUPAC name is [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium.

Molecular Properties

Compound Name[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
PubChem CID9051787
Molecular FormulaC23H27N2OS+
Molecular Weight379.55 g/mol
Exact Mass379.18
IUPAC Name[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
SMILESCc1ccc([C@H]([NH2+]CC(=O)Nc2ccccc2C(C)C)c2cccs2)cc1
InChIInChI=1S/C23H26N2OS/c1-16(2)19-7-4-5-8-20(19)25-22(26)15-24-23(21-9-6-14-27-21)18-12-10-17(3)11-13-18/h4-14,16,23-24H,15H2,1-3H3,(H,25,26)/p+1/t23-/m0/s1
InChIKeyJIRZGZWSOGLIJZ-QHCPKHFHSA-O
XLogP4.47
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium with MolForge

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Related Compounds

[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9051927
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium
CID 8868307
[2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051415
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052172
[2-(methoxycarbonylamino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868231
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051747
[2-(2-chloroanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8768993
[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
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 8867151
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9051932
[2-(3-methoxyanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051720

Frequently Asked Questions

What is the IUPAC name of [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium?
The IUPAC name of [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium (CID 9051787) is [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium.
What is the SMILES notation for [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium?
The canonical SMILES for [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium is Cc1ccc([C@H]([NH2+]CC(=O)Nc2ccccc2C(C)C)c2cccs2)cc1.
What is the InChIKey of [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium?
The InChIKey is JIRZGZWSOGLIJZ-QHCPKHFHSA-O. The full InChI is InChI=1S/C23H26N2OS/c1-16(2)19-7-4-5-8-20(19)25-22(26)15-24-23(21-9-6-14-27-21)18-12-10-17(3)11-13-18/h4-14,16,23-24H,15H2,1-3H3,(H,25,26)/p+1/t23-/m0/s1.
What are the key properties of [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium?
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium has a molecular weight of 379.55 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium is sourced from PubChem (CID 9051787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).