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

C16H12ClN3O3S — CID 59519335

IUPACethyl 2-amino-4-(3-chlorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(C(=O)c3cccc(Cl)c3)nc(N)nc2s1
InChIInChI=1S/C16H12ClN3O3S/c1-2-23-15(22)11-7-10-12(19-16(18)20-14(10)24-11)13(21)8-4-3-5-9(17)6-8/h3-7H,2H2,1H3,(H2,18,19,20)
InChIKeyWMJNRABGDSIVCZ-UHFFFAOYSA-N
MW361.81 g/mol
LogP3.33
Rot. Bonds4

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

ethyl 2-amino-4-(3-chlorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 59519335) has the molecular formula C16H12ClN3O3S and a molecular weight of 361.81 g/mol. Its IUPAC name is ethyl 2-amino-4-(3-chlorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(3-chlorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID59519335
Molecular FormulaC16H12ClN3O3S
Molecular Weight361.81 g/mol
Exact Mass361.03
IUPAC Nameethyl 2-amino-4-(3-chlorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(C(=O)c3cccc(Cl)c3)nc(N)nc2s1
InChIInChI=1S/C16H12ClN3O3S/c1-2-23-15(22)11-7-10-12(19-16(18)20-14(10)24-11)13(21)8-4-3-5-9(17)6-8/h3-7H,2H2,1H3,(H2,18,19,20)
InChIKeyWMJNRABGDSIVCZ-UHFFFAOYSA-N
XLogP3.33
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(3-chlorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-amino-4-(3-chlorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 59519335) is ethyl 2-amino-4-(3-chlorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(3-chlorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(3-chlorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cc2c(C(=O)c3cccc(Cl)c3)nc(N)nc2s1.
What is the InChIKey of ethyl 2-amino-4-(3-chlorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is WMJNRABGDSIVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3S/c1-2-23-15(22)11-7-10-12(19-16(18)20-14(10)24-11)13(21)8-4-3-5-9(17)6-8/h3-7H,2H2,1H3,(H2,18,19,20).
What are the key properties of ethyl 2-amino-4-(3-chlorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-amino-4-(3-chlorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 361.81 g/mol, XLogP of 3.33, 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-chlorobenzoyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59519335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).