ethyl 2-(dipropylamino)-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate

C22H27N3O3S — CID 139222303

IUPACethyl 2-(dipropylamino)-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCN(CCC)c1nc2sc(C(=O)OCC)c(C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H27N3O3S/c1-5-13-24(14-6-2)22-23-19-17(15(4)18(29-19)21(27)28-7-3)20(26)25(22)16-11-9-8-10-12-16/h8-12H,5-7,13-14H2,1-4H3
InChIKeyGLSNKXOXONLGEY-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.56
Rot. Bonds8

About ethyl 2-(dipropylamino)-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-(dipropylamino)-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 139222303) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is ethyl 2-(dipropylamino)-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(dipropylamino)-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID139222303
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Nameethyl 2-(dipropylamino)-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCN(CCC)c1nc2sc(C(=O)OCC)c(C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H27N3O3S/c1-5-13-24(14-6-2)22-23-19-17(15(4)18(29-19)21(27)28-7-3)20(26)25(22)16-11-9-8-10-12-16/h8-12H,5-7,13-14H2,1-4H3
InChIKeyGLSNKXOXONLGEY-UHFFFAOYSA-N
XLogP4.56
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dipropylamino)-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-(dipropylamino)-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate (CID 139222303) is ethyl 2-(dipropylamino)-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-(dipropylamino)-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-(dipropylamino)-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate is CCCN(CCC)c1nc2sc(C(=O)OCC)c(C)c2c(=O)n1-c1ccccc1.
What is the InChIKey of ethyl 2-(dipropylamino)-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is GLSNKXOXONLGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-5-13-24(14-6-2)22-23-19-17(15(4)18(29-19)21(27)28-7-3)20(26)25(22)16-11-9-8-10-12-16/h8-12H,5-7,13-14H2,1-4H3.
What are the key properties of ethyl 2-(dipropylamino)-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-(dipropylamino)-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dipropylamino)-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 139222303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).