2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

C23H20N4O2S3 — CID 18563036

IUPAC2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3Cc3ccccc3)SCC4)sc2c1
InChIInChI=1S/C23H20N4O2S3/c1-14-7-8-16-18(11-14)32-22(24-16)26-19(28)13-31-23-25-17-9-10-30-20(17)21(29)27(23)12-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,24,26,28)
InChIKeyVBUSMYOJWTVVPF-UHFFFAOYSA-N
MW480.64 g/mol
LogP4.59
Rot. Bonds6

About 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 18563036) has the molecular formula C23H20N4O2S3 and a molecular weight of 480.64 g/mol. Its IUPAC name is 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID18563036
Molecular FormulaC23H20N4O2S3
Molecular Weight480.64 g/mol
Exact Mass480.07
IUPAC Name2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3Cc3ccccc3)SCC4)sc2c1
InChIInChI=1S/C23H20N4O2S3/c1-14-7-8-16-18(11-14)32-22(24-16)26-19(28)13-31-23-25-17-9-10-30-20(17)21(29)27(23)12-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,24,26,28)
InChIKeyVBUSMYOJWTVVPF-UHFFFAOYSA-N
XLogP4.59
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 18563036) is 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3Cc3ccccc3)SCC4)sc2c1.
What is the InChIKey of 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is VBUSMYOJWTVVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S3/c1-14-7-8-16-18(11-14)32-22(24-16)26-19(28)13-31-23-25-17-9-10-30-20(17)21(29)27(23)12-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,24,26,28).
What are the key properties of 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 480.64 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 18563036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).