ethyl 2-[4-(dimethylamino)phenyl]-5-methyl-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate

C18H21N3O3S — CID 3450605

IUPACethyl 2-[4-(dimethylamino)phenyl]-5-methyl-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c1NC(c1ccc(N(C)C)cc1)NC2=O
InChIInChI=1S/C18H21N3O3S/c1-5-24-18(23)15-14-13(10(2)25-15)17(22)20-16(19-14)11-6-8-12(9-7-11)21(3)4/h6-9,16,19H,5H2,1-4H3,(H,20,22)
InChIKeyQUANLPDNWDCGIB-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.15
Rot. Bonds4

About ethyl 2-[4-(dimethylamino)phenyl]-5-methyl-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate

ethyl 2-[4-(dimethylamino)phenyl]-5-methyl-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate (PubChem CID 3450605) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is ethyl 2-[4-(dimethylamino)phenyl]-5-methyl-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(dimethylamino)phenyl]-5-methyl-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate
PubChem CID3450605
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Nameethyl 2-[4-(dimethylamino)phenyl]-5-methyl-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c1NC(c1ccc(N(C)C)cc1)NC2=O
InChIInChI=1S/C18H21N3O3S/c1-5-24-18(23)15-14-13(10(2)25-15)17(22)20-16(19-14)11-6-8-12(9-7-11)21(3)4/h6-9,16,19H,5H2,1-4H3,(H,20,22)
InChIKeyQUANLPDNWDCGIB-UHFFFAOYSA-N
XLogP3.15
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-(dimethylamino)phenyl]-5-methyl-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(dimethylamino)phenyl]-5-methyl-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 2-[4-(dimethylamino)phenyl]-5-methyl-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate (CID 3450605) is ethyl 2-[4-(dimethylamino)phenyl]-5-methyl-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 2-[4-(dimethylamino)phenyl]-5-methyl-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 2-[4-(dimethylamino)phenyl]-5-methyl-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate is CCOC(=O)c1sc(C)c2c1NC(c1ccc(N(C)C)cc1)NC2=O.
What is the InChIKey of ethyl 2-[4-(dimethylamino)phenyl]-5-methyl-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is QUANLPDNWDCGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-5-24-18(23)15-14-13(10(2)25-15)17(22)20-16(19-14)11-6-8-12(9-7-11)21(3)4/h6-9,16,19H,5H2,1-4H3,(H,20,22).
What are the key properties of ethyl 2-[4-(dimethylamino)phenyl]-5-methyl-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate?
ethyl 2-[4-(dimethylamino)phenyl]-5-methyl-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(dimethylamino)phenyl]-5-methyl-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 3450605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).