5-amino-4-(4-chlorophenyl)-2-(2-methoxyethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid

C16H15ClN4O3S — CID 69303095

IUPAC5-amino-4-(4-chlorophenyl)-2-(2-methoxyethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOCCNc1nc(-c2ccc(Cl)cc2)c2c(N)c(C(=O)O)sc2n1
InChIInChI=1S/C16H15ClN4O3S/c1-24-7-6-19-16-20-12(8-2-4-9(17)5-3-8)10-11(18)13(15(22)23)25-14(10)21-16/h2-5H,6-7,18H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyBYWAFACKBRGNAB-UHFFFAOYSA-N
MW378.84 g/mol
LogP3.35
Rot. Bonds6

About 5-amino-4-(4-chlorophenyl)-2-(2-methoxyethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid

5-amino-4-(4-chlorophenyl)-2-(2-methoxyethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 69303095) has the molecular formula C16H15ClN4O3S and a molecular weight of 378.84 g/mol. Its IUPAC name is 5-amino-4-(4-chlorophenyl)-2-(2-methoxyethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-amino-4-(4-chlorophenyl)-2-(2-methoxyethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID69303095
Molecular FormulaC16H15ClN4O3S
Molecular Weight378.84 g/mol
Exact Mass378.06
IUPAC Name5-amino-4-(4-chlorophenyl)-2-(2-methoxyethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOCCNc1nc(-c2ccc(Cl)cc2)c2c(N)c(C(=O)O)sc2n1
InChIInChI=1S/C16H15ClN4O3S/c1-24-7-6-19-16-20-12(8-2-4-9(17)5-3-8)10-11(18)13(15(22)23)25-14(10)21-16/h2-5H,6-7,18H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyBYWAFACKBRGNAB-UHFFFAOYSA-N
XLogP3.35
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(4-chlorophenyl)-2-(2-methoxyethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-amino-4-(4-chlorophenyl)-2-(2-methoxyethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 69303095) is 5-amino-4-(4-chlorophenyl)-2-(2-methoxyethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-amino-4-(4-chlorophenyl)-2-(2-methoxyethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-amino-4-(4-chlorophenyl)-2-(2-methoxyethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid is COCCNc1nc(-c2ccc(Cl)cc2)c2c(N)c(C(=O)O)sc2n1.
What is the InChIKey of 5-amino-4-(4-chlorophenyl)-2-(2-methoxyethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is BYWAFACKBRGNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3S/c1-24-7-6-19-16-20-12(8-2-4-9(17)5-3-8)10-11(18)13(15(22)23)25-14(10)21-16/h2-5H,6-7,18H2,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 5-amino-4-(4-chlorophenyl)-2-(2-methoxyethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid?
5-amino-4-(4-chlorophenyl)-2-(2-methoxyethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 378.84 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(4-chlorophenyl)-2-(2-methoxyethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 69303095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).