[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium

C20H28N3O2S+ — CID 8993631

IUPAC[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
SMILESCCCCc1ccc([C@H]([NH2+]CC(=O)NCC(=O)NC)c2cccs2)cc1
InChIInChI=1S/C20H27N3O2S/c1-3-4-6-15-8-10-16(11-9-15)20(17-7-5-12-26-17)23-14-19(25)22-13-18(24)21-2/h5,7-12,20,23H,3-4,6,13-14H2,1-2H3,(H,21,24)(H,22,25)/p+1/t20-/m0/s1
InChIKeyWGKNUKTYJCTXEF-FQEVSTJZSA-O
MW374.53 g/mol
LogP1.61
Rot. Bonds10

About [(S)-(4-butylphenyl)-thiophen-2-ylmethyl]-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium

[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium (PubChem CID 8993631) has the molecular formula C20H28N3O2S+ and a molecular weight of 374.53 g/mol. Its IUPAC name is [(S)-(4-butylphenyl)-thiophen-2-ylmethyl]-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
PubChem CID8993631
Molecular FormulaC20H28N3O2S+
Molecular Weight374.53 g/mol
Exact Mass374.19
IUPAC Name[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
SMILESCCCCc1ccc([C@H]([NH2+]CC(=O)NCC(=O)NC)c2cccs2)cc1
InChIInChI=1S/C20H27N3O2S/c1-3-4-6-15-8-10-16(11-9-15)20(17-7-5-12-26-17)23-14-19(25)22-13-18(24)21-2/h5,7-12,20,23H,3-4,6,13-14H2,1-2H3,(H,21,24)(H,22,25)/p+1/t20-/m0/s1
InChIKeyWGKNUKTYJCTXEF-FQEVSTJZSA-O
XLogP1.61
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(S)-(4-butylphenyl)-thiophen-2-ylmethyl]-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]-[(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium
CID 9126389
[(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
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
CID 8998302
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 8867151
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
CID 9136398
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867098
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8862534
[2-(methylcarbamoylamino)-2-oxoethyl]-[(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium
CID 9126198
[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8769494
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium
CID 8869373
2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide
CID 8993579

Frequently Asked Questions

What is the IUPAC name of [(S)-(4-butylphenyl)-thiophen-2-ylmethyl]-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium?
The IUPAC name of [(S)-(4-butylphenyl)-thiophen-2-ylmethyl]-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium (CID 8993631) is [(S)-(4-butylphenyl)-thiophen-2-ylmethyl]-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium.
What is the SMILES notation for [(S)-(4-butylphenyl)-thiophen-2-ylmethyl]-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium?
The canonical SMILES for [(S)-(4-butylphenyl)-thiophen-2-ylmethyl]-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium is CCCCc1ccc([C@H]([NH2+]CC(=O)NCC(=O)NC)c2cccs2)cc1.
What is the InChIKey of [(S)-(4-butylphenyl)-thiophen-2-ylmethyl]-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium?
The InChIKey is WGKNUKTYJCTXEF-FQEVSTJZSA-O. The full InChI is InChI=1S/C20H27N3O2S/c1-3-4-6-15-8-10-16(11-9-15)20(17-7-5-12-26-17)23-14-19(25)22-13-18(24)21-2/h5,7-12,20,23H,3-4,6,13-14H2,1-2H3,(H,21,24)(H,22,25)/p+1/t20-/m0/s1.
What are the key properties of [(S)-(4-butylphenyl)-thiophen-2-ylmethyl]-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium?
[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium has a molecular weight of 374.53 g/mol, XLogP of 1.61, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-butylphenyl)-thiophen-2-ylmethyl]-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium is sourced from PubChem (CID 8993631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).