2-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-4-yl]acetic acid

C17H20N2O3S — CID 119178450

IUPAC2-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)c2cccn2Cc2cccs2)CC1
InChIInChI=1S/C17H20N2O3S/c20-16(21)11-13-5-8-18(9-6-13)17(22)15-4-1-7-19(15)12-14-3-2-10-23-14/h1-4,7,10,13H,5-6,8-9,11-12H2,(H,20,21)
InChIKeyHTRYETIIHFUWPN-UHFFFAOYSA-N
MW332.42 g/mol
LogP2.92
Rot. Bonds5

About 2-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-4-yl]acetic acid

2-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 119178450) has the molecular formula C17H20N2O3S and a molecular weight of 332.42 g/mol. Its IUPAC name is 2-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-4-yl]acetic acid
PubChem CID119178450
Molecular FormulaC17H20N2O3S
Molecular Weight332.42 g/mol
Exact Mass332.12
IUPAC Name2-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)c2cccn2Cc2cccs2)CC1
InChIInChI=1S/C17H20N2O3S/c20-16(21)11-13-5-8-18(9-6-13)17(22)15-4-1-7-19(15)12-14-3-2-10-23-14/h1-4,7,10,13H,5-6,8-9,11-12H2,(H,20,21)
InChIKeyHTRYETIIHFUWPN-UHFFFAOYSA-N
XLogP2.92
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-aminopiperidin-1-yl)-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone;hydrochloride
CID 119376847
(3R)-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 124610662
[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
CID 126795760
2-[1-(1-propylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid
CID 79615657
1-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-4-yl]piperidin-2-one
CID 99818850
4-phenyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidine-4-carboxylic acid
CID 119168407
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
CID 95589892
(3S)-3-methyl-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 124610385
N,N-diethyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide
CID 55930197
N-cyclohexyl-N-methyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide
CID 55940011
[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
CID 95293574
2-[1-[methyl(2-thiophen-2-ylethyl)carbamoyl]piperidin-4-yl]acetic acid
CID 79609917

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-4-yl]acetic acid (CID 119178450) is 2-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)c2cccn2Cc2cccs2)CC1.
What is the InChIKey of 2-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-4-yl]acetic acid?
The InChIKey is HTRYETIIHFUWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c20-16(21)11-13-5-8-18(9-6-13)17(22)15-4-1-7-19(15)12-14-3-2-10-23-14/h1-4,7,10,13H,5-6,8-9,11-12H2,(H,20,21).
What are the key properties of 2-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-4-yl]acetic acid?
2-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-4-yl]acetic acid has a molecular weight of 332.42 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 119178450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).