2-(2,3-dihydro-1,4-benzothiazin-4-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C21H17N3OS2 — CID 8584711

IUPAC2-(2,3-dihydro-1,4-benzothiazin-4-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCSc3ccccc32)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C21H17N3OS2/c25-20-19-15(14-6-2-1-3-7-14)13-27-21(19)23-18(22-20)12-24-10-11-26-17-9-5-4-8-16(17)24/h1-9,13H,10-12H2,(H,22,23,25)
InChIKeyXYVPOKPMQJNDRA-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.76
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzothiazin-4-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-(2,3-dihydro-1,4-benzothiazin-4-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 8584711) has the molecular formula C21H17N3OS2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzothiazin-4-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzothiazin-4-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID8584711
Molecular FormulaC21H17N3OS2
Molecular Weight391.52 g/mol
Exact Mass391.08
IUPAC Name2-(2,3-dihydro-1,4-benzothiazin-4-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCSc3ccccc32)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C21H17N3OS2/c25-20-19-15(14-6-2-1-3-7-14)13-27-21(19)23-18(22-20)12-24-10-11-26-17-9-5-4-8-16(17)24/h1-9,13H,10-12H2,(H,22,23,25)
InChIKeyXYVPOKPMQJNDRA-UHFFFAOYSA-N
XLogP4.76
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2516001
5-phenyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 3951034
2-[(4-benzylpiperidin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2461264
2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 110935929
2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 40609259
2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 11930085
2-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8602625
2-oxo-2-[4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 167974459
2-[(4-chlorophenyl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 986669
2-[(4-benzylpyridin-1-ium-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8859723
5-(4-methylphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017861
2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2468088

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzothiazin-4-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2,3-dihydro-1,4-benzothiazin-4-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 8584711) is 2-(2,3-dihydro-1,4-benzothiazin-4-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzothiazin-4-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzothiazin-4-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(CN2CCSc3ccccc32)nc2scc(-c3ccccc3)c12.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzothiazin-4-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XYVPOKPMQJNDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS2/c25-20-19-15(14-6-2-1-3-7-14)13-27-21(19)23-18(22-20)12-24-10-11-26-17-9-5-4-8-16(17)24/h1-9,13H,10-12H2,(H,22,23,25).
What are the key properties of 2-(2,3-dihydro-1,4-benzothiazin-4-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(2,3-dihydro-1,4-benzothiazin-4-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 391.52 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzothiazin-4-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8584711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).