[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate

C20H19NO4S — CID 2409986

IUPAC[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2O)c(C)n1Cc1cccs1
InChIInChI=1S/C20H19NO4S/c1-13-10-17(14(2)21(13)11-15-6-5-9-26-15)19(23)12-25-20(24)16-7-3-4-8-18(16)22/h3-10,22H,11-12H2,1-2H3
InChIKeyWQDRBDTZCCIKFT-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.96
Rot. Bonds6

About [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate

[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate (PubChem CID 2409986) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate
PubChem CID2409986
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2O)c(C)n1Cc1cccs1
InChIInChI=1S/C20H19NO4S/c1-13-10-17(14(2)21(13)11-15-6-5-9-26-15)19(23)12-25-20(24)16-7-3-4-8-18(16)22/h3-10,22H,11-12H2,1-2H3
InChIKeyWQDRBDTZCCIKFT-UHFFFAOYSA-N
XLogP3.96
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate (CID 2409986) is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate is Cc1cc(C(=O)COC(=O)c2ccccc2O)c(C)n1Cc1cccs1.
What is the InChIKey of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate?
The InChIKey is WQDRBDTZCCIKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-13-10-17(14(2)21(13)11-15-6-5-9-26-15)19(23)12-25-20(24)16-7-3-4-8-18(16)22/h3-10,22H,11-12H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate?
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate has a molecular weight of 369.44 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate is sourced from PubChem (CID 2409986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).