3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one

C20H18N4O2S — CID 2109648

IUPAC3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
SMILESCc1cc(C(=O)Cn2nnc3ccccc3c2=O)c(C)n1Cc1cccs1
InChIInChI=1S/C20H18N4O2S/c1-13-10-17(14(2)23(13)11-15-6-5-9-27-15)19(25)12-24-20(26)16-7-3-4-8-18(16)21-22-24/h3-10H,11-12H2,1-2H3
InChIKeyISGSUMIEOVJPHD-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.20
Rot. Bonds5

About 3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one

3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2109648) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
PubChem CID2109648
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
SMILESCc1cc(C(=O)Cn2nnc3ccccc3c2=O)c(C)n1Cc1cccs1
InChIInChI=1S/C20H18N4O2S/c1-13-10-17(14(2)23(13)11-15-6-5-9-27-15)19(25)12-24-20(26)16-7-3-4-8-18(16)21-22-24/h3-10H,11-12H2,1-2H3
InChIKeyISGSUMIEOVJPHD-UHFFFAOYSA-N
XLogP3.20
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(2,5-Dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2109652
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CID 2742292
N-[4-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
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(3-Dimethylaminomethyl-5H,11H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)-(4-thiophen-2-yl-phenyl)-methanone
CID 22405325
2,5-Dimethyl-1-(4-phenyl-thiophen-2-ylmethyl)-1H-pyrrole-3-carboxylic acid 4-aminomethyl-benzylamide
CID 90280109
US9670157, 10 2,5-Dimethyl-1-(5-phenyl-thiophen-3-ylmethyl)-1H-pyrrole-3-carboxylic acid 4-aminomethyl-benzylamide
CID 90280153
4-Amino-2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 2519927
3-[2-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714434
2-[2-[2,5-Dimethyl-1-(thiophen-2-ylmethyl)-3-pyrrolyl]-2-oxoethyl]isoindole-1,3-dione
CID 2998745
3-(3-acetyl-2-methyl-5-phenyl-1H-pyrrol-1-yl)-N-(thien-2-ylmethyl)propanamide
CID 3241329
3-[2-[1-(2-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 4880800
1,5-dimethyl-4-oxo-N-[2-(3-thiophenyl)ethyl]-2-pyrrolo[3,2-c]quinolinecarboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one (CID 2109648) is 3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one is Cc1cc(C(=O)Cn2nnc3ccccc3c2=O)c(C)n1Cc1cccs1.
What is the InChIKey of 3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is ISGSUMIEOVJPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-13-10-17(14(2)23(13)11-15-6-5-9-27-15)19(25)12-24-20(26)16-7-3-4-8-18(16)21-22-24/h3-10H,11-12H2,1-2H3.
What are the key properties of 3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 378.46 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2109648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).