[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium

C20H28N3O2S+ — CID 8869373

IUPAC[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium
SMILESCCCNC(=O)[C@H](C)NC(=O)C[NH2+][C@@H](c1ccc(C)cc1)c1cccs1
InChIInChI=1S/C20H27N3O2S/c1-4-11-21-20(25)15(3)23-18(24)13-22-19(17-6-5-12-26-17)16-9-7-14(2)8-10-16/h5-10,12,15,19,22H,4,11,13H2,1-3H3,(H,21,25)(H,23,24)/p+1/t15-,19-/m0/s1
InChIKeyCVEPQZKANQXCBV-KXBFYZLASA-O
MW374.53 g/mol
LogP1.74
Rot. Bonds9

About [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium

[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium (PubChem CID 8869373) has the molecular formula C20H28N3O2S+ and a molecular weight of 374.53 g/mol. Its IUPAC name is [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium.

Molecular Properties

Compound Name[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium
PubChem CID8869373
Molecular FormulaC20H28N3O2S+
Molecular Weight374.53 g/mol
Exact Mass374.19
IUPAC Name[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium
SMILESCCCNC(=O)[C@H](C)NC(=O)C[NH2+][C@@H](c1ccc(C)cc1)c1cccs1
InChIInChI=1S/C20H27N3O2S/c1-4-11-21-20(25)15(3)23-18(24)13-22-19(17-6-5-12-26-17)16-9-7-14(2)8-10-16/h5-10,12,15,19,22H,4,11,13H2,1-3H3,(H,21,25)(H,23,24)/p+1/t15-,19-/m0/s1
InChIKeyCVEPQZKANQXCBV-KXBFYZLASA-O
XLogP1.74
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium with MolForge

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Related Compounds

[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8869201
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8869195
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium
CID 8868307
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868342
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 8867151
[2-(methoxycarbonylamino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868231
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 9051787
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868126
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052120
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867098
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8863996
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8864004

Frequently Asked Questions

What is the IUPAC name of [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium?
The IUPAC name of [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium (CID 8869373) is [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium.
What is the SMILES notation for [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium?
The canonical SMILES for [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium is CCCNC(=O)[C@H](C)NC(=O)C[NH2+][C@@H](c1ccc(C)cc1)c1cccs1.
What is the InChIKey of [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium?
The InChIKey is CVEPQZKANQXCBV-KXBFYZLASA-O. The full InChI is InChI=1S/C20H27N3O2S/c1-4-11-21-20(25)15(3)23-18(24)13-22-19(17-6-5-12-26-17)16-9-7-14(2)8-10-16/h5-10,12,15,19,22H,4,11,13H2,1-3H3,(H,21,25)(H,23,24)/p+1/t15-,19-/m0/s1.
What are the key properties of [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium?
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium has a molecular weight of 374.53 g/mol, XLogP of 1.74, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium is sourced from PubChem (CID 8869373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).