methyl 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C21H23N3O5S — CID 42913874

IUPACmethyl 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCN(Cc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1)CC1COc2ccccc2O1
InChIInChI=1S/C21H23N3O5S/c1-4-24(9-13-11-28-14-7-5-6-8-15(14)29-13)10-16-22-19(25)17-12(2)18(21(26)27-3)30-20(17)23-16/h5-8,13H,4,9-11H2,1-3H3,(H,22,23,25)
InChIKeyZIKGILOTWXCUQG-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.74
Rot. Bonds6

About methyl 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 42913874) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is methyl 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID42913874
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Namemethyl 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCN(Cc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1)CC1COc2ccccc2O1
InChIInChI=1S/C21H23N3O5S/c1-4-24(9-13-11-28-14-7-5-6-8-15(14)29-13)10-16-22-19(25)17-12(2)18(21(26)27-3)30-20(17)23-16/h5-8,13H,4,9-11H2,1-3H3,(H,22,23,25)
InChIKeyZIKGILOTWXCUQG-UHFFFAOYSA-N
XLogP2.74
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 60565135
methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 99799761
methyl 2-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 55838224
methyl 2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2657450
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 126433174
methyl 5-methyl-4-oxo-2-[(propan-2-ylamino)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24714576
methyl 2-[[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195609
methyl 2-[(2-fluorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8585091
methyl 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2653604
ethyl 2-[(benzylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46015470
methyl 2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-(2-methoxyethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195571
methyl 2-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 55478363

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 42913874) is methyl 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCN(Cc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1)CC1COc2ccccc2O1.
What is the InChIKey of methyl 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ZIKGILOTWXCUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-4-24(9-13-11-28-14-7-5-6-8-15(14)29-13)10-16-22-19(25)17-12(2)18(21(26)27-3)30-20(17)23-16/h5-8,13H,4,9-11H2,1-3H3,(H,22,23,25).
What are the key properties of methyl 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 42913874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).