3-[(4-thiophen-2-ylphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate

C18H23N3O3S — CID 68742867

IUPAC3-[(4-thiophen-2-ylphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])NC(=O)Nc1ccc(-c2cccs2)cc1
InChIInChI=1S/C18H23N3O3S/c1-21(2,3)12-15(11-17(22)23)20-18(24)19-14-8-6-13(7-9-14)16-5-4-10-25-16/h4-10,15H,11-12H2,1-3H3,(H2-,19,20,22,23,24)
InChIKeyBAJUMTWCHNZEDU-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.75
Rot. Bonds7

About 3-[(4-thiophen-2-ylphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate

3-[(4-thiophen-2-ylphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate (PubChem CID 68742867) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-[(4-thiophen-2-ylphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(4-thiophen-2-ylphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate
PubChem CID68742867
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name3-[(4-thiophen-2-ylphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])NC(=O)Nc1ccc(-c2cccs2)cc1
InChIInChI=1S/C18H23N3O3S/c1-21(2,3)12-15(11-17(22)23)20-18(24)19-14-8-6-13(7-9-14)16-5-4-10-25-16/h4-10,15H,11-12H2,1-3H3,(H2-,19,20,22,23,24)
InChIKeyBAJUMTWCHNZEDU-UHFFFAOYSA-N
XLogP1.75
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 89183176
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CID 2962761
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CID 3219699
CID 3219699
CID 3230197
CID 3230197
CID 16021983
CID 16021983
CID 16032431
CID 16032431
CID 89157966
CID 89157966
CID 89158305
CID 89158305
CID 89158355
CID 89158355
CID 89183094
CID 89183094

Frequently Asked Questions

What is the IUPAC name of 3-[(4-thiophen-2-ylphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(4-thiophen-2-ylphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate (CID 68742867) is 3-[(4-thiophen-2-ylphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(4-thiophen-2-ylphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(4-thiophen-2-ylphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(CC(=O)[O-])NC(=O)Nc1ccc(-c2cccs2)cc1.
What is the InChIKey of 3-[(4-thiophen-2-ylphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate?
The InChIKey is BAJUMTWCHNZEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-21(2,3)12-15(11-17(22)23)20-18(24)19-14-8-6-13(7-9-14)16-5-4-10-25-16/h4-10,15H,11-12H2,1-3H3,(H2-,19,20,22,23,24).
What are the key properties of 3-[(4-thiophen-2-ylphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate?
3-[(4-thiophen-2-ylphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate has a molecular weight of 361.47 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-thiophen-2-ylphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 68742867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).