2-[[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C25H26N4O2S — CID 31429885

IUPAC2-[[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCN1C[C@H](CN(C)Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)Oc2ccccc21
InChIInChI=1S/C25H26N4O2S/c1-3-29-14-18(31-21-12-8-7-11-20(21)29)13-28(2)15-22-26-24(30)23-19(16-32-25(23)27-22)17-9-5-4-6-10-17/h4-12,16,18H,3,13-15H2,1-2H3,(H,26,27,30)/t18-/m0/s1
InChIKeyMZQXTLVMOAASIO-SFHVURJKSA-N
MW446.58 g/mol
LogP4.37
Rot. Bonds6

About 2-[[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 31429885) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-[[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID31429885
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name2-[[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCN1C[C@H](CN(C)Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)Oc2ccccc21
InChIInChI=1S/C25H26N4O2S/c1-3-29-14-18(31-21-12-8-7-11-20(21)29)13-28(2)15-22-26-24(30)23-19(16-32-25(23)27-22)17-9-5-4-6-10-17/h4-12,16,18H,3,13-15H2,1-2H3,(H,26,27,30)/t18-/m0/s1
InChIKeyMZQXTLVMOAASIO-SFHVURJKSA-N
XLogP4.37
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2468088
2-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 167768117
2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784930
2-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 33358561
2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 40609259
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2516001
1-(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 18094588
N-[(2,6-dichloro-4-pyridinyl)methyl]-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine
CID 52536708
2-(2,3-dihydro-1,4-benzothiazin-4-ylmethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8584711
2-[methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 2534913
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 24654605
2-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41105074

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 31429885) is 2-[[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is CCN1C[C@H](CN(C)Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)Oc2ccccc21.
What is the InChIKey of 2-[[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is MZQXTLVMOAASIO-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-3-29-14-18(31-21-12-8-7-11-20(21)29)13-28(2)15-22-26-24(30)23-19(16-32-25(23)27-22)17-9-5-4-6-10-17/h4-12,16,18H,3,13-15H2,1-2H3,(H,26,27,30)/t18-/m0/s1.
What are the key properties of 2-[[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 446.58 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 31429885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).