ethyl 2-amino-4-[cyano-(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxylate

C18H16N4O3S — CID 59519165

IUPACethyl 2-amino-4-[cyano-(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(C(C#N)c3ccc(OC)cc3)nc(N)nc2s1
InChIInChI=1S/C18H16N4O3S/c1-3-25-17(23)14-8-12-15(21-18(20)22-16(12)26-14)13(9-19)10-4-6-11(24-2)7-5-10/h4-8,13H,3H2,1-2H3,(H2,20,21,22)
InChIKeyZSMWSGKVILXWEX-UHFFFAOYSA-N
MW368.42 g/mol
LogP3.11
Rot. Bonds5

About ethyl 2-amino-4-[cyano-(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-amino-4-[cyano-(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 59519165) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is ethyl 2-amino-4-[cyano-(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[cyano-(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID59519165
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Nameethyl 2-amino-4-[cyano-(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(C(C#N)c3ccc(OC)cc3)nc(N)nc2s1
InChIInChI=1S/C18H16N4O3S/c1-3-25-17(23)14-8-12-15(21-18(20)22-16(12)26-14)13(9-19)10-4-6-11(24-2)7-5-10/h4-8,13H,3H2,1-2H3,(H2,20,21,22)
InChIKeyZSMWSGKVILXWEX-UHFFFAOYSA-N
XLogP3.11
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[cyano-(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-amino-4-[cyano-(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 59519165) is ethyl 2-amino-4-[cyano-(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[cyano-(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[cyano-(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cc2c(C(C#N)c3ccc(OC)cc3)nc(N)nc2s1.
What is the InChIKey of ethyl 2-amino-4-[cyano-(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ZSMWSGKVILXWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-3-25-17(23)14-8-12-15(21-18(20)22-16(12)26-14)13(9-19)10-4-6-11(24-2)7-5-10/h4-8,13H,3H2,1-2H3,(H2,20,21,22).
What are the key properties of ethyl 2-amino-4-[cyano-(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-amino-4-[cyano-(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 368.42 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[cyano-(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59519165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).