3-[[4-[[2-ethyl-1-(3-methyl-1-benzothiophen-2-yl)butyl]amino]benzoyl]amino]propanoic acid

C25H30N2O3S — CID 66777562

IUPAC3-[[4-[[2-ethyl-1-(3-methyl-1-benzothiophen-2-yl)butyl]amino]benzoyl]amino]propanoic acid
SMILESCCC(CC)C(Nc1ccc(C(=O)NCCC(=O)O)cc1)c1sc2ccccc2c1C
InChIInChI=1S/C25H30N2O3S/c1-4-17(5-2)23(24-16(3)20-8-6-7-9-21(20)31-24)27-19-12-10-18(11-13-19)25(30)26-15-14-22(28)29/h6-13,17,23,27H,4-5,14-15H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyLFQIKBVGPVCRNV-UHFFFAOYSA-N
MW438.59 g/mol
LogP6.00
Rot. Bonds10

About 3-[[4-[[2-ethyl-1-(3-methyl-1-benzothiophen-2-yl)butyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[2-ethyl-1-(3-methyl-1-benzothiophen-2-yl)butyl]amino]benzoyl]amino]propanoic acid (PubChem CID 66777562) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is 3-[[4-[[2-ethyl-1-(3-methyl-1-benzothiophen-2-yl)butyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[2-ethyl-1-(3-methyl-1-benzothiophen-2-yl)butyl]amino]benzoyl]amino]propanoic acid
PubChem CID66777562
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Name3-[[4-[[2-ethyl-1-(3-methyl-1-benzothiophen-2-yl)butyl]amino]benzoyl]amino]propanoic acid
SMILESCCC(CC)C(Nc1ccc(C(=O)NCCC(=O)O)cc1)c1sc2ccccc2c1C
InChIInChI=1S/C25H30N2O3S/c1-4-17(5-2)23(24-16(3)20-8-6-7-9-21(20)31-24)27-19-12-10-18(11-13-19)25(30)26-15-14-22(28)29/h6-13,17,23,27H,4-5,14-15H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyLFQIKBVGPVCRNV-UHFFFAOYSA-N
XLogP6.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-ethyl-1-(3-methyl-1-benzothiophen-2-yl)butyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[2-ethyl-1-(3-methyl-1-benzothiophen-2-yl)butyl]amino]benzoyl]amino]propanoic acid (CID 66777562) is 3-[[4-[[2-ethyl-1-(3-methyl-1-benzothiophen-2-yl)butyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[2-ethyl-1-(3-methyl-1-benzothiophen-2-yl)butyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[2-ethyl-1-(3-methyl-1-benzothiophen-2-yl)butyl]amino]benzoyl]amino]propanoic acid is CCC(CC)C(Nc1ccc(C(=O)NCCC(=O)O)cc1)c1sc2ccccc2c1C.
What is the InChIKey of 3-[[4-[[2-ethyl-1-(3-methyl-1-benzothiophen-2-yl)butyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is LFQIKBVGPVCRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-4-17(5-2)23(24-16(3)20-8-6-7-9-21(20)31-24)27-19-12-10-18(11-13-19)25(30)26-15-14-22(28)29/h6-13,17,23,27H,4-5,14-15H2,1-3H3,(H,26,30)(H,28,29).
What are the key properties of 3-[[4-[[2-ethyl-1-(3-methyl-1-benzothiophen-2-yl)butyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[2-ethyl-1-(3-methyl-1-benzothiophen-2-yl)butyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 438.59 g/mol, XLogP of 6.00, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-ethyl-1-(3-methyl-1-benzothiophen-2-yl)butyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 66777562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).