6-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]thieno[2,3-b]pyridine-2-carboxylic acid

C17H21N3O2S — CID 169229525

IUPAC6-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]thieno[2,3-b]pyridine-2-carboxylic acid
SMILESCCN1CC2CN(Cc3ccc4cc(C(=O)O)sc4n3)CC2C1
InChIInChI=1S/C17H21N3O2S/c1-2-19-6-12-8-20(9-13(12)7-19)10-14-4-3-11-5-15(17(21)22)23-16(11)18-14/h3-5,12-13H,2,6-10H2,1H3,(H,21,22)
InChIKeyHAJOVAMNVCEPEJ-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.38
Rot. Bonds4

About 6-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]thieno[2,3-b]pyridine-2-carboxylic acid

6-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]thieno[2,3-b]pyridine-2-carboxylic acid (PubChem CID 169229525) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 6-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]thieno[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]thieno[2,3-b]pyridine-2-carboxylic acid
PubChem CID169229525
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name6-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]thieno[2,3-b]pyridine-2-carboxylic acid
SMILESCCN1CC2CN(Cc3ccc4cc(C(=O)O)sc4n3)CC2C1
InChIInChI=1S/C17H21N3O2S/c1-2-19-6-12-8-20(9-13(12)7-19)10-14-4-3-11-5-15(17(21)22)23-16(11)18-14/h3-5,12-13H,2,6-10H2,1H3,(H,21,22)
InChIKeyHAJOVAMNVCEPEJ-UHFFFAOYSA-N
XLogP2.38
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]thieno[2,3-b]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]thieno[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]thieno[2,3-b]pyridine-2-carboxylic acid (CID 169229525) is 6-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]thieno[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]thieno[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]thieno[2,3-b]pyridine-2-carboxylic acid is CCN1CC2CN(Cc3ccc4cc(C(=O)O)sc4n3)CC2C1.
What is the InChIKey of 6-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]thieno[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is HAJOVAMNVCEPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-2-19-6-12-8-20(9-13(12)7-19)10-14-4-3-11-5-15(17(21)22)23-16(11)18-14/h3-5,12-13H,2,6-10H2,1H3,(H,21,22).
What are the key properties of 6-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]thieno[2,3-b]pyridine-2-carboxylic acid?
6-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]thieno[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 331.44 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]thieno[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 169229525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).