5,6-dimethyl-2-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C16H13N3O2S2 — CID 167927036

IUPAC5,6-dimethyl-2-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(Cn3c(=O)sc4ccccc43)[nH]c(=O)c2c1C
InChIInChI=1S/C16H13N3O2S2/c1-8-9(2)22-15-13(8)14(20)17-12(18-15)7-19-10-5-3-4-6-11(10)23-16(19)21/h3-6H,7H2,1-2H3,(H,17,18,20)
InChIKeyYUYSBIOMZWNORF-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.03
Rot. Bonds2

About 5,6-dimethyl-2-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 167927036) has the molecular formula C16H13N3O2S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID167927036
Molecular FormulaC16H13N3O2S2
Molecular Weight343.43 g/mol
Exact Mass343.04
IUPAC Name5,6-dimethyl-2-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(Cn3c(=O)sc4ccccc43)[nH]c(=O)c2c1C
InChIInChI=1S/C16H13N3O2S2/c1-8-9(2)22-15-13(8)14(20)17-12(18-15)7-19-10-5-3-4-6-11(10)23-16(19)21/h3-6H,7H2,1-2H3,(H,17,18,20)
InChIKeyYUYSBIOMZWNORF-UHFFFAOYSA-N
XLogP3.03
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5,6-dimethyl-2-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(4-bromopyrazol-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 54910158
2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023267
2-[(4-hydroxyphenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47019420
2-[(4-chlorophenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890246
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2457824
2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione
CID 30145042
2-[(2-bromophenoxy)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 43235249
2-(2-aminoethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 47000740
2-[(2-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16571571
2-[(4-hydroxypiperidin-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60641650
2-[[(1S)-1-(2-chlorophenyl)ethyl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250435
5,6-dimethyl-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 60519360

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 167927036) is 5,6-dimethyl-2-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(Cn3c(=O)sc4ccccc43)[nH]c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YUYSBIOMZWNORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S2/c1-8-9(2)22-15-13(8)14(20)17-12(18-15)7-19-10-5-3-4-6-11(10)23-16(19)21/h3-6H,7H2,1-2H3,(H,17,18,20).
What are the key properties of 5,6-dimethyl-2-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 343.43 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167927036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).