2-[[3-(3-thiophen-2-ylpropanoylamino)phenyl]methylsulfanyl]acetic acid

C16H17NO3S2 — CID 119240584

IUPAC2-[[3-(3-thiophen-2-ylpropanoylamino)phenyl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1cccc(NC(=O)CCc2cccs2)c1
InChIInChI=1S/C16H17NO3S2/c18-15(7-6-14-5-2-8-22-14)17-13-4-1-3-12(9-13)10-21-11-16(19)20/h1-5,8-9H,6-7,10-11H2,(H,17,18)(H,19,20)
InChIKeyRIYUBEZUZGUDAA-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.64
Rot. Bonds8

About 2-[[3-(3-thiophen-2-ylpropanoylamino)phenyl]methylsulfanyl]acetic acid

2-[[3-(3-thiophen-2-ylpropanoylamino)phenyl]methylsulfanyl]acetic acid (PubChem CID 119240584) has the molecular formula C16H17NO3S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[[3-(3-thiophen-2-ylpropanoylamino)phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(3-thiophen-2-ylpropanoylamino)phenyl]methylsulfanyl]acetic acid
PubChem CID119240584
Molecular FormulaC16H17NO3S2
Molecular Weight335.45 g/mol
Exact Mass335.06
IUPAC Name2-[[3-(3-thiophen-2-ylpropanoylamino)phenyl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1cccc(NC(=O)CCc2cccs2)c1
InChIInChI=1S/C16H17NO3S2/c18-15(7-6-14-5-2-8-22-14)17-13-4-1-3-12(9-13)10-21-11-16(19)20/h1-5,8-9H,6-7,10-11H2,(H,17,18)(H,19,20)
InChIKeyRIYUBEZUZGUDAA-UHFFFAOYSA-N
XLogP3.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240599
2-[3-(3-thiophen-2-ylpropanoylamino)phenoxy]acetic acid
CID 61058454
3-(3-thiophen-2-ylpropanoylamino)benzamide
CID 17436122
2-[[3-[4-(4-methoxyphenyl)butanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240560
3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid
CID 120613796
2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid
CID 119240884
2-[[3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240605
3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzamide
CID 25431782
2-[[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid
CID 119240518
4-(3-thiophen-2-ylpropanoylamino)benzamide
CID 8571859
N-(4-ethylphenyl)-3-thiophen-2-ylpropanamide
CID 70852355
2-[[3-[3-[2-but-3-enyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 142869575

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-thiophen-2-ylpropanoylamino)phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-(3-thiophen-2-ylpropanoylamino)phenyl]methylsulfanyl]acetic acid (CID 119240584) is 2-[[3-(3-thiophen-2-ylpropanoylamino)phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(3-thiophen-2-ylpropanoylamino)phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(3-thiophen-2-ylpropanoylamino)phenyl]methylsulfanyl]acetic acid is O=C(O)CSCc1cccc(NC(=O)CCc2cccs2)c1.
What is the InChIKey of 2-[[3-(3-thiophen-2-ylpropanoylamino)phenyl]methylsulfanyl]acetic acid?
The InChIKey is RIYUBEZUZGUDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S2/c18-15(7-6-14-5-2-8-22-14)17-13-4-1-3-12(9-13)10-21-11-16(19)20/h1-5,8-9H,6-7,10-11H2,(H,17,18)(H,19,20).
What are the key properties of 2-[[3-(3-thiophen-2-ylpropanoylamino)phenyl]methylsulfanyl]acetic acid?
2-[[3-(3-thiophen-2-ylpropanoylamino)phenyl]methylsulfanyl]acetic acid has a molecular weight of 335.45 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-thiophen-2-ylpropanoylamino)phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 119240584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).