ethyl 2,5-dimethyl-2-naphthalen-1-yl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate

C21H20N2O3S — CID 3641495

IUPACethyl 2,5-dimethyl-2-naphthalen-1-yl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c1NC(C)(c1cccc3ccccc13)NC2=O
InChIInChI=1S/C21H20N2O3S/c1-4-26-20(25)18-17-16(12(2)27-18)19(24)23-21(3,22-17)15-11-7-9-13-8-5-6-10-14(13)15/h5-11,22H,4H2,1-3H3,(H,23,24)
InChIKeyNLHYTEJFSTUJRQ-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.41
Rot. Bonds3

About ethyl 2,5-dimethyl-2-naphthalen-1-yl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate

ethyl 2,5-dimethyl-2-naphthalen-1-yl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate (PubChem CID 3641495) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-2-naphthalen-1-yl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-2-naphthalen-1-yl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
PubChem CID3641495
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Nameethyl 2,5-dimethyl-2-naphthalen-1-yl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c1NC(C)(c1cccc3ccccc13)NC2=O
InChIInChI=1S/C21H20N2O3S/c1-4-26-20(25)18-17-16(12(2)27-18)19(24)23-21(3,22-17)15-11-7-9-13-8-5-6-10-14(13)15/h5-11,22H,4H2,1-3H3,(H,23,24)
InChIKeyNLHYTEJFSTUJRQ-UHFFFAOYSA-N
XLogP4.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2,5-dimethyl-2-naphthalen-1-yl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-2-naphthalen-1-yl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-2-naphthalen-1-yl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate (CID 3641495) is ethyl 2,5-dimethyl-2-naphthalen-1-yl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-2-naphthalen-1-yl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-2-naphthalen-1-yl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate is CCOC(=O)c1sc(C)c2c1NC(C)(c1cccc3ccccc13)NC2=O.
What is the InChIKey of ethyl 2,5-dimethyl-2-naphthalen-1-yl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is NLHYTEJFSTUJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-4-26-20(25)18-17-16(12(2)27-18)19(24)23-21(3,22-17)15-11-7-9-13-8-5-6-10-14(13)15/h5-11,22H,4H2,1-3H3,(H,23,24).
What are the key properties of ethyl 2,5-dimethyl-2-naphthalen-1-yl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate?
ethyl 2,5-dimethyl-2-naphthalen-1-yl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-2-naphthalen-1-yl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 3641495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).