3-methyl-5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid

C13H14N2O3S3 — CID 43356622

IUPAC3-methyl-5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid
SMILESCc1nc(CSCC(=O)Nc2cc(C)c(C(=O)O)s2)cs1
InChIInChI=1S/C13H14N2O3S3/c1-7-3-11(21-12(7)13(17)18)15-10(16)6-19-4-9-5-20-8(2)14-9/h3,5H,4,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDGMNOHYFLJBORT-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.39
Rot. Bonds6

About 3-methyl-5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid

3-methyl-5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid (PubChem CID 43356622) has the molecular formula C13H14N2O3S3 and a molecular weight of 342.47 g/mol. Its IUPAC name is 3-methyl-5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid
PubChem CID43356622
Molecular FormulaC13H14N2O3S3
Molecular Weight342.47 g/mol
Exact Mass342.02
IUPAC Name3-methyl-5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid
SMILESCc1nc(CSCC(=O)Nc2cc(C)c(C(=O)O)s2)cs1
InChIInChI=1S/C13H14N2O3S3/c1-7-3-11(21-12(7)13(17)18)15-10(16)6-19-4-9-5-20-8(2)14-9/h3,5H,4,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDGMNOHYFLJBORT-UHFFFAOYSA-N
XLogP3.39
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid (CID 43356622) is 3-methyl-5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid is Cc1nc(CSCC(=O)Nc2cc(C)c(C(=O)O)s2)cs1.
What is the InChIKey of 3-methyl-5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid?
The InChIKey is DGMNOHYFLJBORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S3/c1-7-3-11(21-12(7)13(17)18)15-10(16)6-19-4-9-5-20-8(2)14-9/h3,5H,4,6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-methyl-5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid?
3-methyl-5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid has a molecular weight of 342.47 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43356622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).