ethyl 2-amino-4-(3,5-dimethylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate

C18H17N3O3S — CID 59519324

IUPACethyl 2-amino-4-(3,5-dimethylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(C(=O)c3cc(C)cc(C)c3)nc(N)nc2s1
InChIInChI=1S/C18H17N3O3S/c1-4-24-17(23)13-8-12-14(20-18(19)21-16(12)25-13)15(22)11-6-9(2)5-10(3)7-11/h5-8H,4H2,1-3H3,(H2,19,20,21)
InChIKeyUQCBFVRBONDHPT-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.30
Rot. Bonds4

About ethyl 2-amino-4-(3,5-dimethylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-amino-4-(3,5-dimethylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 59519324) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is ethyl 2-amino-4-(3,5-dimethylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(3,5-dimethylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID59519324
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Nameethyl 2-amino-4-(3,5-dimethylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(C(=O)c3cc(C)cc(C)c3)nc(N)nc2s1
InChIInChI=1S/C18H17N3O3S/c1-4-24-17(23)13-8-12-14(20-18(19)21-16(12)25-13)15(22)11-6-9(2)5-10(3)7-11/h5-8H,4H2,1-3H3,(H2,19,20,21)
InChIKeyUQCBFVRBONDHPT-UHFFFAOYSA-N
XLogP3.30
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-amino-4-(3,5-dimethylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(3,5-dimethylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-amino-4-(3,5-dimethylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 59519324) is ethyl 2-amino-4-(3,5-dimethylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(3,5-dimethylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(3,5-dimethylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cc2c(C(=O)c3cc(C)cc(C)c3)nc(N)nc2s1.
What is the InChIKey of ethyl 2-amino-4-(3,5-dimethylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is UQCBFVRBONDHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-4-24-17(23)13-8-12-14(20-18(19)21-16(12)25-13)15(22)11-6-9(2)5-10(3)7-11/h5-8H,4H2,1-3H3,(H2,19,20,21).
What are the key properties of ethyl 2-amino-4-(3,5-dimethylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-amino-4-(3,5-dimethylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(3,5-dimethylbenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59519324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).