2-thieno[3,2-b]thiophen-5-yl-1,3-benzoxazole-5-carboxylic acid

C14H7NO3S2 — CID 81340897

IUPAC2-thieno[3,2-b]thiophen-5-yl-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(-c3cc4sccc4s3)nc2c1
InChIInChI=1S/C14H7NO3S2/c16-14(17)7-1-2-9-8(5-7)15-13(18-9)12-6-11-10(20-12)3-4-19-11/h1-6H,(H,16,17)
InChIKeyYYWDGCWZMFHCIT-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.47
Rot. Bonds2

About 2-thieno[3,2-b]thiophen-5-yl-1,3-benzoxazole-5-carboxylic acid

2-thieno[3,2-b]thiophen-5-yl-1,3-benzoxazole-5-carboxylic acid (PubChem CID 81340897) has the molecular formula C14H7NO3S2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-thieno[3,2-b]thiophen-5-yl-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-thieno[3,2-b]thiophen-5-yl-1,3-benzoxazole-5-carboxylic acid
PubChem CID81340897
Molecular FormulaC14H7NO3S2
Molecular Weight301.35 g/mol
Exact Mass300.99
IUPAC Name2-thieno[3,2-b]thiophen-5-yl-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(-c3cc4sccc4s3)nc2c1
InChIInChI=1S/C14H7NO3S2/c16-14(17)7-1-2-9-8(5-7)15-13(18-9)12-6-11-10(20-12)3-4-19-11/h1-6H,(H,16,17)
InChIKeyYYWDGCWZMFHCIT-UHFFFAOYSA-N
XLogP4.47
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-thieno[3,2-b]thiophen-5-yl-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-thieno[3,2-b]thiophen-5-yl-1,3-benzoxazole-5-carboxylic acid (CID 81340897) is 2-thieno[3,2-b]thiophen-5-yl-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-thieno[3,2-b]thiophen-5-yl-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-thieno[3,2-b]thiophen-5-yl-1,3-benzoxazole-5-carboxylic acid is O=C(O)c1ccc2oc(-c3cc4sccc4s3)nc2c1.
What is the InChIKey of 2-thieno[3,2-b]thiophen-5-yl-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is YYWDGCWZMFHCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7NO3S2/c16-14(17)7-1-2-9-8(5-7)15-13(18-9)12-6-11-10(20-12)3-4-19-11/h1-6H,(H,16,17).
What are the key properties of 2-thieno[3,2-b]thiophen-5-yl-1,3-benzoxazole-5-carboxylic acid?
2-thieno[3,2-b]thiophen-5-yl-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thieno[3,2-b]thiophen-5-yl-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 81340897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).