2-methyl-7-[5-(methylsulfanylmethyl)furan-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C16H19N3O3S — CID 136607703

IUPAC2-methyl-7-[5-(methylsulfanylmethyl)furan-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCSCc1ccc(C(=O)N2CCc3nc(C)[nH]c(=O)c3CC2)o1
InChIInChI=1S/C16H19N3O3S/c1-10-17-13-6-8-19(7-5-12(13)15(20)18-10)16(21)14-4-3-11(22-14)9-23-2/h3-4H,5-9H2,1-2H3,(H,17,18,20)
InChIKeyBAOANBYXAVXQNX-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.78
Rot. Bonds3

About 2-methyl-7-[5-(methylsulfanylmethyl)furan-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

2-methyl-7-[5-(methylsulfanylmethyl)furan-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136607703) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-methyl-7-[5-(methylsulfanylmethyl)furan-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-methyl-7-[5-(methylsulfanylmethyl)furan-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136607703
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name2-methyl-7-[5-(methylsulfanylmethyl)furan-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCSCc1ccc(C(=O)N2CCc3nc(C)[nH]c(=O)c3CC2)o1
InChIInChI=1S/C16H19N3O3S/c1-10-17-13-6-8-19(7-5-12(13)15(20)18-10)16(21)14-4-3-11(22-14)9-23-2/h3-4H,5-9H2,1-2H3,(H,17,18,20)
InChIKeyBAOANBYXAVXQNX-UHFFFAOYSA-N
XLogP1.78
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-7-[5-(methylsulfanylmethyl)furan-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one with MolForge

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Related Compounds

2-methyl-4-[1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 135858684
2-methyl-7-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136763918
[5-(methylsulfanylmethyl)furan-2-yl]-piperidin-1-ylmethanone
CID 60634727
6-(4-ethylbenzoyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135593730
6-[[5-(hydroxymethyl)furan-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860994
7-[3-(dimethylamino)benzoyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136967939
[4-(2-hydroxyethyl)piperazin-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone
CID 43416265
[5-(methylsulfanylmethyl)furan-2-yl]-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
CID 118773727
2-methyl-7-[4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 172665474
7-(bicyclo[4.1.0]heptane-7-carbonyl)-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136816185
1-(5-ethylfuran-2-carbonyl)piperidin-4-one
CID 79095458
[4-(2-fluorophenyl)piperazin-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone
CID 2530805

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[5-(methylsulfanylmethyl)furan-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-methyl-7-[5-(methylsulfanylmethyl)furan-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136607703) is 2-methyl-7-[5-(methylsulfanylmethyl)furan-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-methyl-7-[5-(methylsulfanylmethyl)furan-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-methyl-7-[5-(methylsulfanylmethyl)furan-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CSCc1ccc(C(=O)N2CCc3nc(C)[nH]c(=O)c3CC2)o1.
What is the InChIKey of 2-methyl-7-[5-(methylsulfanylmethyl)furan-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is BAOANBYXAVXQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-10-17-13-6-8-19(7-5-12(13)15(20)18-10)16(21)14-4-3-11(22-14)9-23-2/h3-4H,5-9H2,1-2H3,(H,17,18,20).
What are the key properties of 2-methyl-7-[5-(methylsulfanylmethyl)furan-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-methyl-7-[5-(methylsulfanylmethyl)furan-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 333.41 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[5-(methylsulfanylmethyl)furan-2-carbonyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136607703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).