5-[[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]methyl]thiophene-2-carboxylic acid

C18H20N2O4S — CID 122110702

IUPAC5-[[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(CCC(=O)NCC(=O)NCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C18H20N2O4S/c1-12-2-4-13(5-3-12)6-9-16(21)20-11-17(22)19-10-14-7-8-15(25-14)18(23)24/h2-5,7-8H,6,9-11H2,1H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyJVPWCOAWGRAUSI-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.12
Rot. Bonds8

About 5-[[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]methyl]thiophene-2-carboxylic acid

5-[[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 122110702) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 5-[[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID122110702
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name5-[[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(CCC(=O)NCC(=O)NCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C18H20N2O4S/c1-12-2-4-13(5-3-12)6-9-16(21)20-11-17(22)19-10-14-7-8-15(25-14)18(23)24/h2-5,7-8H,6,9-11H2,1H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyJVPWCOAWGRAUSI-UHFFFAOYSA-N
XLogP2.12
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]methyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

5-[[3-[4-(methylsulfamoyl)phenyl]propanoylamino]methyl]thiophene-2-carboxylic acid
CID 122110930
4-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 119180358
2-[3-(4-methylphenyl)propanoylamino]acetic acid
CID 43354539
5-[[4-(5-methylthiophen-2-yl)butanoylamino]methyl]thiophene-2-carboxylic acid
CID 122110444
4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 119181228
5-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110642
5-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103240638
5-[[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]methyl]thiophene-2-carboxylic acid
CID 122110750
5-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103238410
5-[(methylcarbamoylamino)methyl]thiophene-2-carboxylic acid
CID 84680344
3-(4-methylphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]propanamide
CID 110738979
5-[[[2-(2-ethoxyethoxy)acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110493

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]methyl]thiophene-2-carboxylic acid (CID 122110702) is 5-[[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]methyl]thiophene-2-carboxylic acid is Cc1ccc(CCC(=O)NCC(=O)NCc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is JVPWCOAWGRAUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-12-2-4-13(5-3-12)6-9-16(21)20-11-17(22)19-10-14-7-8-15(25-14)18(23)24/h2-5,7-8H,6,9-11H2,1H3,(H,19,22)(H,20,21)(H,23,24).
What are the key properties of 5-[[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 360.44 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).