methyl 5-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C19H20N2O3S2 — CID 46613916

IUPACmethyl 5-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)SC2=Nc3ccccc3CS2)c1C
InChIInChI=1S/C19H20N2O3S2/c1-10-15(18(23)24-4)11(2)20-16(10)17(22)12(3)26-19-21-14-8-6-5-7-13(14)9-25-19/h5-8,12,20H,9H2,1-4H3
InChIKeyXIAQRQGIQJSKPE-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.66
Rot. Bonds4

About methyl 5-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 46613916) has the molecular formula C19H20N2O3S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is methyl 5-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID46613916
Molecular FormulaC19H20N2O3S2
Molecular Weight388.51 g/mol
Exact Mass388.09
IUPAC Namemethyl 5-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)SC2=Nc3ccccc3CS2)c1C
InChIInChI=1S/C19H20N2O3S2/c1-10-15(18(23)24-4)11(2)20-16(10)17(22)12(3)26-19-21-14-8-6-5-7-13(14)9-25-19/h5-8,12,20H,9H2,1-4H3
InChIKeyXIAQRQGIQJSKPE-UHFFFAOYSA-N
XLogP4.66
TPSA71.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2,4-dimethyl-5-[(2S)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 7683128
methyl 2,4-dimethyl-5-[(2R)-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 135881173
methyl 5-[2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18775862
methyl 5-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7795943
methyl 5-[2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 24528306
methyl 2,4-dimethyl-5-[(2R)-2-[(2S)-2-phenylsulfanylpropanoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7806587
methyl 5-[(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7363158
methyl 5-[(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7770608
methyl 5-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8893693
methyl 5-[(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7692400
methyl 2,4-dimethyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 46813070
(2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one
CID 7634002

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 46613916) is methyl 5-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C(C)SC2=Nc3ccccc3CS2)c1C.
What is the InChIKey of methyl 5-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is XIAQRQGIQJSKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S2/c1-10-15(18(23)24-4)11(2)20-16(10)17(22)12(3)26-19-21-14-8-6-5-7-13(14)9-25-19/h5-8,12,20H,9H2,1-4H3.
What are the key properties of methyl 5-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46613916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).