[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C22H20N2O4S2 — CID 2533079

IUPAC[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c(C)n1Cc1cccs1
InChIInChI=1S/C22H20N2O4S2/c1-13-8-17(14(2)24(13)10-16-4-3-7-29-16)19(25)11-28-22(27)15-5-6-20-18(9-15)23-21(26)12-30-20/h3-9H,10-12H2,1-2H3,(H,23,26)
InChIKeyZRXPAWKDEYVTTA-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.30
Rot. Bonds6

About [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 2533079) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID2533079
Molecular FormulaC22H20N2O4S2
Molecular Weight440.55 g/mol
Exact Mass440.09
IUPAC Name[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c(C)n1Cc1cccs1
InChIInChI=1S/C22H20N2O4S2/c1-13-8-17(14(2)24(13)10-16-4-3-7-29-16)19(25)11-28-22(27)15-5-6-20-18(9-15)23-21(26)12-30-20/h3-9H,10-12H2,1-2H3,(H,23,26)
InChIKeyZRXPAWKDEYVTTA-UHFFFAOYSA-N
XLogP4.30
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 2449382
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 2473026
[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 2578590
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 3390877
3-oxo-4H-1,4-benzothiazine-6-carboxylic acid [2-[1-(1-methoxypropan-2-yl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester
CID 3965439
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 3930609
methyl 4-[2,5-dimethyl-3-[2-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]oxyacetyl]pyrrol-1-yl]benzoate
CID 4223397
[2-[2,5-Dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2125967
Ethyl 2-methyl-5-phenyl-1-(2-{[(thiophen-2-YL)methyl]carbamoyl}ethyl)-1H-pyrrole-3-carboxylate
CID 4621477
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 4856984
[2-[2,5-Dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 8850610
[2-[2,5-Dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2605773

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 2533079) is [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is Cc1cc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c(C)n1Cc1cccs1.
What is the InChIKey of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is ZRXPAWKDEYVTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S2/c1-13-8-17(14(2)24(13)10-16-4-3-7-29-16)19(25)11-28-22(27)15-5-6-20-18(9-15)23-21(26)12-30-20/h3-9H,10-12H2,1-2H3,(H,23,26).
What are the key properties of [2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 440.55 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 2533079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).