2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

C17H19N3O2S2 — CID 135849308

IUPAC2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2CCSc3ccccc32)n1
InChIInChI=1S/C17H19N3O2S2/c1-2-5-12-10-15(21)19-17(18-12)24-11-16(22)20-8-9-23-14-7-4-3-6-13(14)20/h3-4,6-7,10H,2,5,8-9,11H2,1H3,(H,18,19,21)
InChIKeyXGBVBWPHTZLVNZ-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.95
Rot. Bonds5

About 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 135849308) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID135849308
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC Name2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2CCSc3ccccc32)n1
InChIInChI=1S/C17H19N3O2S2/c1-2-5-12-10-15(21)19-17(18-12)24-11-16(22)20-8-9-23-14-7-4-3-6-13(14)20/h3-4,6-7,10H,2,5,8-9,11H2,1H3,(H,18,19,21)
InChIKeyXGBVBWPHTZLVNZ-UHFFFAOYSA-N
XLogP2.95
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135451712
2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135413053
2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135717587
2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135788762
2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135910525
N-methyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 135445460
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-[6-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide
CID 135795858
N-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzamide
CID 135413606
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
CID 135680378
2-[2-[(1S,4S)-5-(2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 169040508
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 135767375
2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135720239

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 135849308) is 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC(=O)N2CCSc3ccccc32)n1.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is XGBVBWPHTZLVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c1-2-5-12-10-15(21)19-17(18-12)24-11-16(22)20-8-9-23-14-7-4-3-6-13(14)20/h3-4,6-7,10H,2,5,8-9,11H2,1H3,(H,18,19,21).
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 361.49 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135849308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).