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

C21H23N2OS2+ — CID 9051932

IUPAC[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCSc1cccc(NC(=O)C[NH2+][C@@H](c2ccc(C)cc2)c2cccs2)c1
InChIInChI=1S/C21H22N2OS2/c1-15-8-10-16(11-9-15)21(19-7-4-12-26-19)22-14-20(24)23-17-5-3-6-18(13-17)25-2/h3-13,21-22H,14H2,1-2H3,(H,23,24)/p+1/t21-/m0/s1
InChIKeySXOXAMXCQAYCKF-NRFANRHFSA-O
MW383.56 g/mol
LogP4.07
Rot. Bonds7

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

[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-methylsulfanylanilino)-2-oxoethyl]azanium (PubChem CID 9051932) has the molecular formula C21H23N2OS2+ and a molecular weight of 383.56 g/mol. Its IUPAC name is [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-methylsulfanylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-methylsulfanylanilino)-2-oxoethyl]azanium
PubChem CID9051932
Molecular FormulaC21H23N2OS2+
Molecular Weight383.56 g/mol
Exact Mass383.12
IUPAC Name[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCSc1cccc(NC(=O)C[NH2+][C@@H](c2ccc(C)cc2)c2cccs2)c1
InChIInChI=1S/C21H22N2OS2/c1-15-8-10-16(11-9-15)21(19-7-4-12-26-19)22-14-20(24)23-17-5-3-6-18(13-17)25-2/h3-13,21-22H,14H2,1-2H3,(H,23,24)/p+1/t21-/m0/s1
InChIKeySXOXAMXCQAYCKF-NRFANRHFSA-O
XLogP4.07
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-methylsulfanylanilino)-2-oxoethyl]azanium with MolForge

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Related Compounds

[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
[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-(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-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050415
[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
[(R)-furan-2-yl(phenyl)methyl]-[2-(3-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8696199
[2-(methoxycarbonylamino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868231
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052120

Frequently Asked Questions

What is the IUPAC name of [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-methylsulfanylanilino)-2-oxoethyl]azanium?
The IUPAC name of [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-methylsulfanylanilino)-2-oxoethyl]azanium (CID 9051932) is [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-methylsulfanylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-methylsulfanylanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-methylsulfanylanilino)-2-oxoethyl]azanium is CSc1cccc(NC(=O)C[NH2+][C@@H](c2ccc(C)cc2)c2cccs2)c1.
What is the InChIKey of [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-methylsulfanylanilino)-2-oxoethyl]azanium?
The InChIKey is SXOXAMXCQAYCKF-NRFANRHFSA-O. The full InChI is InChI=1S/C21H22N2OS2/c1-15-8-10-16(11-9-15)21(19-7-4-12-26-19)22-14-20(24)23-17-5-3-6-18(13-17)25-2/h3-13,21-22H,14H2,1-2H3,(H,23,24)/p+1/t21-/m0/s1.
What are the key properties of [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-methylsulfanylanilino)-2-oxoethyl]azanium?
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-methylsulfanylanilino)-2-oxoethyl]azanium has a molecular weight of 383.56 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-(3-methylsulfanylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9051932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).