2-[2-(6-methoxypyridine-3-carbonyl)-5-methylthieno[2,3-b]pyrrol-6-yl]acetic acid

C16H14N2O4S — CID 50898911

IUPAC2-[2-(6-methoxypyridine-3-carbonyl)-5-methylthieno[2,3-b]pyrrol-6-yl]acetic acid
SMILESCOc1ccc(C(=O)c2cc3cc(C)n(CC(=O)O)c3s2)cn1
InChIInChI=1S/C16H14N2O4S/c1-9-5-11-6-12(23-16(11)18(9)8-14(19)20)15(21)10-3-4-13(22-2)17-7-10/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyHKUBWSIGIDKWCG-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.73
Rot. Bonds5

About 2-[2-(6-methoxypyridine-3-carbonyl)-5-methylthieno[2,3-b]pyrrol-6-yl]acetic acid

2-[2-(6-methoxypyridine-3-carbonyl)-5-methylthieno[2,3-b]pyrrol-6-yl]acetic acid (PubChem CID 50898911) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-[2-(6-methoxypyridine-3-carbonyl)-5-methylthieno[2,3-b]pyrrol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(6-methoxypyridine-3-carbonyl)-5-methylthieno[2,3-b]pyrrol-6-yl]acetic acid
PubChem CID50898911
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name2-[2-(6-methoxypyridine-3-carbonyl)-5-methylthieno[2,3-b]pyrrol-6-yl]acetic acid
SMILESCOc1ccc(C(=O)c2cc3cc(C)n(CC(=O)O)c3s2)cn1
InChIInChI=1S/C16H14N2O4S/c1-9-5-11-6-12(23-16(11)18(9)8-14(19)20)15(21)10-3-4-13(22-2)17-7-10/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyHKUBWSIGIDKWCG-UHFFFAOYSA-N
XLogP2.73
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-methoxypyridine-3-carbonyl)-5-methylthieno[2,3-b]pyrrol-6-yl]acetic acid?
The IUPAC name of 2-[2-(6-methoxypyridine-3-carbonyl)-5-methylthieno[2,3-b]pyrrol-6-yl]acetic acid (CID 50898911) is 2-[2-(6-methoxypyridine-3-carbonyl)-5-methylthieno[2,3-b]pyrrol-6-yl]acetic acid.
What is the SMILES notation for 2-[2-(6-methoxypyridine-3-carbonyl)-5-methylthieno[2,3-b]pyrrol-6-yl]acetic acid?
The canonical SMILES for 2-[2-(6-methoxypyridine-3-carbonyl)-5-methylthieno[2,3-b]pyrrol-6-yl]acetic acid is COc1ccc(C(=O)c2cc3cc(C)n(CC(=O)O)c3s2)cn1.
What is the InChIKey of 2-[2-(6-methoxypyridine-3-carbonyl)-5-methylthieno[2,3-b]pyrrol-6-yl]acetic acid?
The InChIKey is HKUBWSIGIDKWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-9-5-11-6-12(23-16(11)18(9)8-14(19)20)15(21)10-3-4-13(22-2)17-7-10/h3-7H,8H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-(6-methoxypyridine-3-carbonyl)-5-methylthieno[2,3-b]pyrrol-6-yl]acetic acid?
2-[2-(6-methoxypyridine-3-carbonyl)-5-methylthieno[2,3-b]pyrrol-6-yl]acetic acid has a molecular weight of 330.37 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-methoxypyridine-3-carbonyl)-5-methylthieno[2,3-b]pyrrol-6-yl]acetic acid is sourced from PubChem (CID 50898911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).