2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

C19H19N5O2S3 — CID 20902233

IUPAC2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCc1nnc(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)SCC3)s1
InChIInChI=1S/C19H19N5O2S3/c1-2-15-22-23-18(29-15)21-14(25)11-28-19-20-13-8-9-27-16(13)17(26)24(19)10-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,21,23,25)
InChIKeyNVVAGDHZCOURTC-UHFFFAOYSA-N
MW445.60 g/mol
LogP3.08
Rot. Bonds7

About 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 20902233) has the molecular formula C19H19N5O2S3 and a molecular weight of 445.60 g/mol. Its IUPAC name is 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID20902233
Molecular FormulaC19H19N5O2S3
Molecular Weight445.60 g/mol
Exact Mass445.07
IUPAC Name2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCc1nnc(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)SCC3)s1
InChIInChI=1S/C19H19N5O2S3/c1-2-15-22-23-18(29-15)21-14(25)11-28-19-20-13-8-9-27-16(13)17(26)24(19)10-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,21,23,25)
InChIKeyNVVAGDHZCOURTC-UHFFFAOYSA-N
XLogP3.08
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide with MolForge

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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-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (CID 20902233) is 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-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-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is CCc1nnc(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)SCC3)s1.
What is the InChIKey of 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is NVVAGDHZCOURTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S3/c1-2-15-22-23-18(29-15)21-14(25)11-28-19-20-13-8-9-27-16(13)17(26)24(19)10-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,21,23,25).
What are the key properties of 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 445.60 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 20902233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).