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

C18H14ClN5O3S — CID 67507975

IUPAC5-amino-4-(3-chlorophenyl)-2-[(2-methylpyrazol-3-yl)methoxy]thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCn1nccc1COc1nc(-c2cccc(Cl)c2)c2c(N)c(C(=O)O)sc2n1
InChIInChI=1S/C18H14ClN5O3S/c1-24-11(5-6-21-24)8-27-18-22-14(9-3-2-4-10(19)7-9)12-13(20)15(17(25)26)28-16(12)23-18/h2-7H,8,20H2,1H3,(H,25,26)
InChIKeyJLQWADSJPQSCCJ-UHFFFAOYSA-N
MW415.86 g/mol
LogP3.60
Rot. Bonds5

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

5-amino-4-(3-chlorophenyl)-2-[(2-methylpyrazol-3-yl)methoxy]thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 67507975) has the molecular formula C18H14ClN5O3S and a molecular weight of 415.86 g/mol. Its IUPAC name is 5-amino-4-(3-chlorophenyl)-2-[(2-methylpyrazol-3-yl)methoxy]thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-amino-4-(3-chlorophenyl)-2-[(2-methylpyrazol-3-yl)methoxy]thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID67507975
Molecular FormulaC18H14ClN5O3S
Molecular Weight415.86 g/mol
Exact Mass415.05
IUPAC Name5-amino-4-(3-chlorophenyl)-2-[(2-methylpyrazol-3-yl)methoxy]thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCn1nccc1COc1nc(-c2cccc(Cl)c2)c2c(N)c(C(=O)O)sc2n1
InChIInChI=1S/C18H14ClN5O3S/c1-24-11(5-6-21-24)8-27-18-22-14(9-3-2-4-10(19)7-9)12-13(20)15(17(25)26)28-16(12)23-18/h2-7H,8,20H2,1H3,(H,25,26)
InChIKeyJLQWADSJPQSCCJ-UHFFFAOYSA-N
XLogP3.60
TPSA116.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3-chlorophenyl)-2-[(2-methylpyrazol-3-yl)methoxy]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-amino-4-(3-chlorophenyl)-2-[(2-methylpyrazol-3-yl)methoxy]thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 67507975) is 5-amino-4-(3-chlorophenyl)-2-[(2-methylpyrazol-3-yl)methoxy]thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-amino-4-(3-chlorophenyl)-2-[(2-methylpyrazol-3-yl)methoxy]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-amino-4-(3-chlorophenyl)-2-[(2-methylpyrazol-3-yl)methoxy]thieno[2,3-d]pyrimidine-6-carboxylic acid is Cn1nccc1COc1nc(-c2cccc(Cl)c2)c2c(N)c(C(=O)O)sc2n1.
What is the InChIKey of 5-amino-4-(3-chlorophenyl)-2-[(2-methylpyrazol-3-yl)methoxy]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is JLQWADSJPQSCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O3S/c1-24-11(5-6-21-24)8-27-18-22-14(9-3-2-4-10(19)7-9)12-13(20)15(17(25)26)28-16(12)23-18/h2-7H,8,20H2,1H3,(H,25,26).
What are the key properties of 5-amino-4-(3-chlorophenyl)-2-[(2-methylpyrazol-3-yl)methoxy]thieno[2,3-d]pyrimidine-6-carboxylic acid?
5-amino-4-(3-chlorophenyl)-2-[(2-methylpyrazol-3-yl)methoxy]thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 415.86 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3-chlorophenyl)-2-[(2-methylpyrazol-3-yl)methoxy]thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 67507975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).