3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid

C12H11NO3S3 — CID 43358114

IUPAC3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid
SMILESO=C(CSCc1cccs1)Nc1ccsc1C(=O)O
InChIInChI=1S/C12H11NO3S3/c14-10(7-17-6-8-2-1-4-18-8)13-9-3-5-19-11(9)12(15)16/h1-5H,6-7H2,(H,13,14)(H,15,16)
InChIKeyMYUNJKSIUHGDPA-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.38
Rot. Bonds6

About 3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid

3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid (PubChem CID 43358114) has the molecular formula C12H11NO3S3 and a molecular weight of 313.43 g/mol. Its IUPAC name is 3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid
PubChem CID43358114
Molecular FormulaC12H11NO3S3
Molecular Weight313.43 g/mol
Exact Mass312.99
IUPAC Name3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid
SMILESO=C(CSCc1cccs1)Nc1ccsc1C(=O)O
InChIInChI=1S/C12H11NO3S3/c14-10(7-17-6-8-2-1-4-18-8)13-9-3-5-19-11(9)12(15)16/h1-5H,6-7H2,(H,13,14)(H,15,16)
InChIKeyMYUNJKSIUHGDPA-UHFFFAOYSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid
CID 43357960
3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pyridine-2-carboxylic acid
CID 104740347
5-fluoro-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoic acid
CID 43359635
5-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid
CID 43474533
2-(thiophen-2-ylmethylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3378077
N-methyl-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 60645758
N-(3-chloro-2-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 8574853
N-(4-fluoro-2-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 8639932
N-(4-chloro-2-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 8569586
4-methyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63629831
(2R)-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid
CID 78972918
N-(2,6-dibromo-4-methoxyphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 5105273

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid (CID 43358114) is 3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid is O=C(CSCc1cccs1)Nc1ccsc1C(=O)O.
What is the InChIKey of 3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid?
The InChIKey is MYUNJKSIUHGDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S3/c14-10(7-17-6-8-2-1-4-18-8)13-9-3-5-19-11(9)12(15)16/h1-5H,6-7H2,(H,13,14)(H,15,16).
What are the key properties of 3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid?
3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid has a molecular weight of 313.43 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43358114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).