4-[3-[methyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-3-oxopropyl]benzoic acid

C18H20N2O4S — CID 119185214

IUPAC4-[3-[methyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-3-oxopropyl]benzoic acid
SMILESCN(CC(=O)NCc1cccs1)C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H20N2O4S/c1-20(12-16(21)19-11-15-3-2-10-25-15)17(22)9-6-13-4-7-14(8-5-13)18(23)24/h2-5,7-8,10H,6,9,11-12H2,1H3,(H,19,21)(H,23,24)
InChIKeyCMBLUHNJZUCEDH-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.15
Rot. Bonds8

About 4-[3-[methyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-3-oxopropyl]benzoic acid

4-[3-[methyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-3-oxopropyl]benzoic acid (PubChem CID 119185214) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-[3-[methyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[methyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-3-oxopropyl]benzoic acid
PubChem CID119185214
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name4-[3-[methyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-3-oxopropyl]benzoic acid
SMILESCN(CC(=O)NCc1cccs1)C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H20N2O4S/c1-20(12-16(21)19-11-15-3-2-10-25-15)17(22)9-6-13-4-7-14(8-5-13)18(23)24/h2-5,7-8,10H,6,9,11-12H2,1H3,(H,19,21)(H,23,24)
InChIKeyCMBLUHNJZUCEDH-UHFFFAOYSA-N
XLogP2.15
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]benzoic acid
CID 119181081
4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanylbenzoic acid
CID 43242269
2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 78957766
2-[methyl(1-thiophen-2-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 51271574
ethyl 2-[methyl(3-thiophen-2-ylpropanoyl)amino]acetate
CID 55003743
3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-propan-2-ylamino]propanoic acid
CID 60832973
3-[[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]methyl]benzoic acid
CID 75415549
N-methyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 110733634
4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 119181228
4-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 119180358
N-[2-(dimethylamino)ethyl]-N'-(thiophen-2-ylmethyl)butanediamide
CID 51362734
3,3-dimethyl-N-(thiophen-2-ylmethyl)butanamide
CID 1246126

Frequently Asked Questions

What is the IUPAC name of 4-[3-[methyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[methyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-3-oxopropyl]benzoic acid (CID 119185214) is 4-[3-[methyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[methyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[methyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-3-oxopropyl]benzoic acid is CN(CC(=O)NCc1cccs1)C(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[methyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-3-oxopropyl]benzoic acid?
The InChIKey is CMBLUHNJZUCEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-20(12-16(21)19-11-15-3-2-10-25-15)17(22)9-6-13-4-7-14(8-5-13)18(23)24/h2-5,7-8,10H,6,9,11-12H2,1H3,(H,19,21)(H,23,24).
What are the key properties of 4-[3-[methyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-3-oxopropyl]benzoic acid?
4-[3-[methyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-3-oxopropyl]benzoic acid has a molecular weight of 360.44 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[methyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119185214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).