2-methyl-3-(piperidin-1-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid

C14H18N2O2S — CID 90488085

IUPAC2-methyl-3-(piperidin-1-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESCc1sc2cc(C(=O)O)[nH]c2c1CN1CCCCC1
InChIInChI=1S/C14H18N2O2S/c1-9-10(8-16-5-3-2-4-6-16)13-12(19-9)7-11(15-13)14(17)18/h7,15H,2-6,8H2,1H3,(H,17,18)
InChIKeyQGNICZIBMUXWBS-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.22
Rot. Bonds3

About 2-methyl-3-(piperidin-1-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid

2-methyl-3-(piperidin-1-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid (PubChem CID 90488085) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-methyl-3-(piperidin-1-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(piperidin-1-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
PubChem CID90488085
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name2-methyl-3-(piperidin-1-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESCc1sc2cc(C(=O)O)[nH]c2c1CN1CCCCC1
InChIInChI=1S/C14H18N2O2S/c1-9-10(8-16-5-3-2-4-6-16)13-12(19-9)7-11(15-13)14(17)18/h7,15H,2-6,8H2,1H3,(H,17,18)
InChIKeyQGNICZIBMUXWBS-UHFFFAOYSA-N
XLogP3.22
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(piperidin-1-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
The IUPAC name of 2-methyl-3-(piperidin-1-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid (CID 90488085) is 2-methyl-3-(piperidin-1-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(piperidin-1-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
The canonical SMILES for 2-methyl-3-(piperidin-1-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid is Cc1sc2cc(C(=O)O)[nH]c2c1CN1CCCCC1.
What is the InChIKey of 2-methyl-3-(piperidin-1-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
The InChIKey is QGNICZIBMUXWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-9-10(8-16-5-3-2-4-6-16)13-12(19-9)7-11(15-13)14(17)18/h7,15H,2-6,8H2,1H3,(H,17,18).
What are the key properties of 2-methyl-3-(piperidin-1-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid?
2-methyl-3-(piperidin-1-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid has a molecular weight of 278.38 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(piperidin-1-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid is sourced from PubChem (CID 90488085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).