2-[2-(2,1,3-benzoxadiazol-4-ylmethylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C17H17N5O2S — CID 131945997

IUPAC2-[2-(2,1,3-benzoxadiazol-4-ylmethylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CCNCc3cccc4nonc34)[nH]c(=O)c2c1C
InChIInChI=1S/C17H17N5O2S/c1-9-10(2)25-17-14(9)16(23)19-13(20-17)6-7-18-8-11-4-3-5-12-15(11)22-24-21-12/h3-5,18H,6-8H2,1-2H3,(H,19,20,23)
InChIKeyFWVUPUNFDHDLKP-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.47
Rot. Bonds5

About 2-[2-(2,1,3-benzoxadiazol-4-ylmethylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[2-(2,1,3-benzoxadiazol-4-ylmethylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 131945997) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[2-(2,1,3-benzoxadiazol-4-ylmethylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2,1,3-benzoxadiazol-4-ylmethylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID131945997
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name2-[2-(2,1,3-benzoxadiazol-4-ylmethylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CCNCc3cccc4nonc34)[nH]c(=O)c2c1C
InChIInChI=1S/C17H17N5O2S/c1-9-10(2)25-17-14(9)16(23)19-13(20-17)6-7-18-8-11-4-3-5-12-15(11)22-24-21-12/h3-5,18H,6-8H2,1-2H3,(H,19,20,23)
InChIKeyFWVUPUNFDHDLKP-UHFFFAOYSA-N
XLogP2.47
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 131946845
5,6-dimethyl-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 106400003
5,6-dimethyl-2-[[(5-methylthiophen-2-yl)methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 62054161
2-(2-aminoethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 47000740
2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 131950554
5,6-dimethyl-2-[(3-methylsulfanylpropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 63967133
N-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]ethyl]acetamide
CID 39147164
2-[(4-hydroxyphenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47019420
2-[[(4-chlorophenyl)methylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 39150212
N-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetamide
CID 131904469
2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 134702117
2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 114942058

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,1,3-benzoxadiazol-4-ylmethylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2,1,3-benzoxadiazol-4-ylmethylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 131945997) is 2-[2-(2,1,3-benzoxadiazol-4-ylmethylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2,1,3-benzoxadiazol-4-ylmethylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2,1,3-benzoxadiazol-4-ylmethylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CCNCc3cccc4nonc34)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[2-(2,1,3-benzoxadiazol-4-ylmethylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FWVUPUNFDHDLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-9-10(2)25-17-14(9)16(23)19-13(20-17)6-7-18-8-11-4-3-5-12-15(11)22-24-21-12/h3-5,18H,6-8H2,1-2H3,(H,19,20,23).
What are the key properties of 2-[2-(2,1,3-benzoxadiazol-4-ylmethylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[2-(2,1,3-benzoxadiazol-4-ylmethylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 355.42 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,1,3-benzoxadiazol-4-ylmethylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 131945997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).