[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate

C29H28N2O4S — CID 2508883

IUPAC[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2C(=O)N(C)Cc2ccccc2)c(C)n1Cc1cccs1
InChIInChI=1S/C29H28N2O4S/c1-20-16-26(21(2)31(20)18-23-12-9-15-36-23)27(32)19-35-29(34)25-14-8-7-13-24(25)28(33)30(3)17-22-10-5-4-6-11-22/h4-16H,17-19H2,1-3H3
InChIKeyXNSQYOANPCNVIU-UHFFFAOYSA-N
MW500.62 g/mol
LogP5.53
Rot. Bonds9

About [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate

[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate (PubChem CID 2508883) has the molecular formula C29H28N2O4S and a molecular weight of 500.62 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
PubChem CID2508883
Molecular FormulaC29H28N2O4S
Molecular Weight500.62 g/mol
Exact Mass500.18
IUPAC Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2C(=O)N(C)Cc2ccccc2)c(C)n1Cc1cccs1
InChIInChI=1S/C29H28N2O4S/c1-20-16-26(21(2)31(20)18-23-12-9-15-36-23)27(32)19-35-29(34)25-14-8-7-13-24(25)28(33)30(3)17-22-10-5-4-6-11-22/h4-16H,17-19H2,1-3H3
InChIKeyXNSQYOANPCNVIU-UHFFFAOYSA-N
XLogP5.53
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate
CID 7696110
[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 30292311
(2-oxo-2-thiophen-2-ylethyl) 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672303
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2,5-trimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 71902145
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7490880
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2659559
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 8011058
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 7716962
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 2-phenylacetate
CID 55372429
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 2125935
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2605965
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8535489

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate (CID 2508883) is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate is Cc1cc(C(=O)COC(=O)c2ccccc2C(=O)N(C)Cc2ccccc2)c(C)n1Cc1cccs1.
What is the InChIKey of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate?
The InChIKey is XNSQYOANPCNVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4S/c1-20-16-26(21(2)31(20)18-23-12-9-15-36-23)27(32)19-35-29(34)25-14-8-7-13-24(25)28(33)30(3)17-22-10-5-4-6-11-22/h4-16H,17-19H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate?
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate has a molecular weight of 500.62 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 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-[benzyl(methyl)carbamoyl]benzoate is sourced from PubChem (CID 2508883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).