3-[[2-[(4-ethylbenzoyl)amino]thiophene-3-carbonyl]-methylamino]propanoic acid

C18H20N2O4S — CID 119362961

IUPAC3-[[2-[(4-ethylbenzoyl)amino]thiophene-3-carbonyl]-methylamino]propanoic acid
SMILESCCc1ccc(C(=O)Nc2sccc2C(=O)N(C)CCC(=O)O)cc1
InChIInChI=1S/C18H20N2O4S/c1-3-12-4-6-13(7-5-12)16(23)19-17-14(9-11-25-17)18(24)20(2)10-8-15(21)22/h4-7,9,11H,3,8,10H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyDOQIPHNQZVFDHE-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.11
Rot. Bonds7

About 3-[[2-[(4-ethylbenzoyl)amino]thiophene-3-carbonyl]-methylamino]propanoic acid

3-[[2-[(4-ethylbenzoyl)amino]thiophene-3-carbonyl]-methylamino]propanoic acid (PubChem CID 119362961) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 3-[[2-[(4-ethylbenzoyl)amino]thiophene-3-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-ethylbenzoyl)amino]thiophene-3-carbonyl]-methylamino]propanoic acid
PubChem CID119362961
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name3-[[2-[(4-ethylbenzoyl)amino]thiophene-3-carbonyl]-methylamino]propanoic acid
SMILESCCc1ccc(C(=O)Nc2sccc2C(=O)N(C)CCC(=O)O)cc1
InChIInChI=1S/C18H20N2O4S/c1-3-12-4-6-13(7-5-12)16(23)19-17-14(9-11-25-17)18(24)20(2)10-8-15(21)22/h4-7,9,11H,3,8,10H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyDOQIPHNQZVFDHE-UHFFFAOYSA-N
XLogP3.11
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(2,3-dihydro-1H-indene-5-carbonylamino)thiophene-3-carbonyl]-methylamino]propanoic acid
CID 119362239
3-[(4-ethylbenzoyl)-methylamino]propanoic acid
CID 60989059
2-[[4-[(dimethylamino)methyl]benzoyl]amino]thiophene-3-carboxylic acid
CID 43357483
N-(3-aminopropyl)-2-[(4-ethylbenzoyl)amino]thiophene-3-carboxamide;hydrochloride
CID 119408824
2-[(4-ethylbenzoyl)amino]-N-(2H-triazol-4-ylmethyl)thiophene-3-carboxamide
CID 75494949
N-(3-cyanothiophen-2-yl)-4-ethylbenzamide
CID 8914983
ethyl 2-[[4-(chloromethyl)benzoyl]amino]thiophene-3-carboxylate
CID 43167895
3-[[4-[(dimethylamino)methyl]benzoyl]-methylamino]propanoic acid
CID 60989210
2-[[4-(diethylamino)benzoyl]amino]-N-methylthiophene-3-carboxamide
CID 7141428
4-ethyl-N-[3-[4-(ethylaminomethyl)piperidine-1-carbonyl]thiophen-2-yl]benzamide
CID 119648185
4-N-butyl-1-N-(4-ethylphenyl)-4-N-methylbenzene-1,4-dicarboxamide
CID 109048817
2-[[4-(dimethylamino)benzoyl]amino]-N-methylthiophene-3-carboxamide
CID 3686157

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-ethylbenzoyl)amino]thiophene-3-carbonyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-[(4-ethylbenzoyl)amino]thiophene-3-carbonyl]-methylamino]propanoic acid (CID 119362961) is 3-[[2-[(4-ethylbenzoyl)amino]thiophene-3-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[(4-ethylbenzoyl)amino]thiophene-3-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[(4-ethylbenzoyl)amino]thiophene-3-carbonyl]-methylamino]propanoic acid is CCc1ccc(C(=O)Nc2sccc2C(=O)N(C)CCC(=O)O)cc1.
What is the InChIKey of 3-[[2-[(4-ethylbenzoyl)amino]thiophene-3-carbonyl]-methylamino]propanoic acid?
The InChIKey is DOQIPHNQZVFDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-3-12-4-6-13(7-5-12)16(23)19-17-14(9-11-25-17)18(24)20(2)10-8-15(21)22/h4-7,9,11H,3,8,10H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 3-[[2-[(4-ethylbenzoyl)amino]thiophene-3-carbonyl]-methylamino]propanoic acid?
3-[[2-[(4-ethylbenzoyl)amino]thiophene-3-carbonyl]-methylamino]propanoic acid has a molecular weight of 360.44 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-ethylbenzoyl)amino]thiophene-3-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 119362961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).