(6E)-6-acetyl-8-benzyl-2-methylsulfanyl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one

C19H21N3O2S — CID 137183857

IUPAC(6E)-6-acetyl-8-benzyl-2-methylsulfanyl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)C/C(C(C)=O)=C\N(Cc1ccccc1)CC2
InChIInChI=1S/C19H21N3O2S/c1-13(23)15-10-16-17(20-19(25-2)21-18(16)24)8-9-22(12-15)11-14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H,20,21,24)/b15-12+
InChIKeyOGKMLFPYVUFKEB-NTCAYCPXSA-N
MW355.46 g/mol
LogP2.57
Rot. Bonds4

About (6E)-6-acetyl-8-benzyl-2-methylsulfanyl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one

(6E)-6-acetyl-8-benzyl-2-methylsulfanyl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one (PubChem CID 137183857) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is (6E)-6-acetyl-8-benzyl-2-methylsulfanyl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one.

Molecular Properties

Compound Name(6E)-6-acetyl-8-benzyl-2-methylsulfanyl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one
PubChem CID137183857
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name(6E)-6-acetyl-8-benzyl-2-methylsulfanyl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)C/C(C(C)=O)=C\N(Cc1ccccc1)CC2
InChIInChI=1S/C19H21N3O2S/c1-13(23)15-10-16-17(20-19(25-2)21-18(16)24)8-9-22(12-15)11-14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H,20,21,24)/b15-12+
InChIKeyOGKMLFPYVUFKEB-NTCAYCPXSA-N
XLogP2.57
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6E)-6-acetyl-8-benzyl-2-methylsulfanyl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one with MolForge

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Related Compounds

(6E)-6-acetyl-2-phenyl-8-propan-2-yl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one
CID 137183840
6-[(3-chloro-4-hydroxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918703
2-methylsulfanyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920159
6-[[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947211
N-benzyl-2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135506183
2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 135999115
2-methylsulfanyl-6-(quinolin-4-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861293
6-[(3,4-difluorophenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918304
6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861710
6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944038
2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 135922219
6-(1,3-benzoxazol-2-ylmethyl)-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944778

Frequently Asked Questions

What is the IUPAC name of (6E)-6-acetyl-8-benzyl-2-methylsulfanyl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one?
The IUPAC name of (6E)-6-acetyl-8-benzyl-2-methylsulfanyl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one (CID 137183857) is (6E)-6-acetyl-8-benzyl-2-methylsulfanyl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one.
What is the SMILES notation for (6E)-6-acetyl-8-benzyl-2-methylsulfanyl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one?
The canonical SMILES for (6E)-6-acetyl-8-benzyl-2-methylsulfanyl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one is CSc1nc2c(c(=O)[nH]1)C/C(C(C)=O)=C\N(Cc1ccccc1)CC2.
What is the InChIKey of (6E)-6-acetyl-8-benzyl-2-methylsulfanyl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one?
The InChIKey is OGKMLFPYVUFKEB-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-13(23)15-10-16-17(20-19(25-2)21-18(16)24)8-9-22(12-15)11-14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H,20,21,24)/b15-12+.
What are the key properties of (6E)-6-acetyl-8-benzyl-2-methylsulfanyl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one?
(6E)-6-acetyl-8-benzyl-2-methylsulfanyl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one has a molecular weight of 355.46 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-acetyl-8-benzyl-2-methylsulfanyl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one is sourced from PubChem (CID 137183857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).