5-(3,4-dimethylphenyl)-2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C22H17N3O4S2 — CID 167900925

IUPAC5-(3,4-dimethylphenyl)-2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(CN4C(=O)c5ccccc5S4(=O)=O)[nH]c(=O)c23)cc1C
InChIInChI=1S/C22H17N3O4S2/c1-12-7-8-14(9-13(12)2)16-11-30-21-19(16)20(26)23-18(24-21)10-25-22(27)15-5-3-4-6-17(15)31(25,28)29/h3-9,11H,10H2,1-2H3,(H,23,24,26)
InChIKeyXBUVWVSEOSHRHU-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.61
Rot. Bonds3

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

5-(3,4-dimethylphenyl)-2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 167900925) has the molecular formula C22H17N3O4S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID167900925
Molecular FormulaC22H17N3O4S2
Molecular Weight451.53 g/mol
Exact Mass451.07
IUPAC Name5-(3,4-dimethylphenyl)-2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(CN4C(=O)c5ccccc5S4(=O)=O)[nH]c(=O)c23)cc1C
InChIInChI=1S/C22H17N3O4S2/c1-12-7-8-14(9-13(12)2)16-11-30-21-19(16)20(26)23-18(24-21)10-25-22(27)15-5-3-4-6-17(15)31(25,28)29/h3-9,11H,10H2,1-2H3,(H,23,24,26)
InChIKeyXBUVWVSEOSHRHU-UHFFFAOYSA-N
XLogP3.61
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3,4-dimethylphenyl)-2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 167900925) is 5-(3,4-dimethylphenyl)-2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3,4-dimethylphenyl)-2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3nc(CN4C(=O)c5ccccc5S4(=O)=O)[nH]c(=O)c23)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XBUVWVSEOSHRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S2/c1-12-7-8-14(9-13(12)2)16-11-30-21-19(16)20(26)23-18(24-21)10-25-22(27)15-5-3-4-6-17(15)31(25,28)29/h3-9,11H,10H2,1-2H3,(H,23,24,26).
What are the key properties of 5-(3,4-dimethylphenyl)-2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(3,4-dimethylphenyl)-2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 451.53 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-2-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167900925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).