4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

C19H19ClN4O2S — CID 46360459

IUPAC4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3sc(C(=O)O)c(C)c23)CC1
InChIInChI=1S/C19H19ClN4O2S/c1-11-3-4-13(20)9-14(11)23-5-7-24(8-6-23)17-15-12(2)16(19(25)26)27-18(15)22-10-21-17/h3-4,9-10H,5-8H2,1-2H3,(H,25,26)
InChIKeyXFXKTJAUBVEGKT-UHFFFAOYSA-N
MW402.91 g/mol
LogP3.99
Rot. Bonds3

About 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 46360459) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID46360459
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3sc(C(=O)O)c(C)c23)CC1
InChIInChI=1S/C19H19ClN4O2S/c1-11-3-4-13(20)9-14(11)23-5-7-24(8-6-23)17-15-12(2)16(19(25)26)27-18(15)22-10-21-17/h3-4,9-10H,5-8H2,1-2H3,(H,25,26)
InChIKeyXFXKTJAUBVEGKT-UHFFFAOYSA-N
XLogP3.99
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid 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 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 46360459) is 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1ccc(Cl)cc1N1CCN(c2ncnc3sc(C(=O)O)c(C)c23)CC1.
What is the InChIKey of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is XFXKTJAUBVEGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-11-3-4-13(20)9-14(11)23-5-7-24(8-6-23)17-15-12(2)16(19(25)26)27-18(15)22-10-21-17/h3-4,9-10H,5-8H2,1-2H3,(H,25,26).
What are the key properties of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 402.91 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 46360459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).