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

C19H20N4O2S — CID 28854743

IUPAC4-(4-benzylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(N3CCN(Cc4ccccc4)CC3)c12
InChIInChI=1S/C19H20N4O2S/c1-13-15-17(20-12-21-18(15)26-16(13)19(24)25)23-9-7-22(8-10-23)11-14-5-3-2-4-6-14/h2-6,12H,7-11H2,1H3,(H,24,25)
InChIKeyLQNMLUUYJVSQOV-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.02
Rot. Bonds4

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

4-(4-benzylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 28854743) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID28854743
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name4-(4-benzylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(N3CCN(Cc4ccccc4)CC3)c12
InChIInChI=1S/C19H20N4O2S/c1-13-15-17(20-12-21-18(15)26-16(13)19(24)25)23-9-7-22(8-10-23)11-14-5-3-2-4-6-14/h2-6,12H,7-11H2,1H3,(H,24,25)
InChIKeyLQNMLUUYJVSQOV-UHFFFAOYSA-N
XLogP3.02
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 28854743) is 4-(4-benzylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncnc(N3CCN(Cc4ccccc4)CC3)c12.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is LQNMLUUYJVSQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-13-15-17(20-12-21-18(15)26-16(13)19(24)25)23-9-7-22(8-10-23)11-14-5-3-2-4-6-14/h2-6,12H,7-11H2,1H3,(H,24,25).
What are the key properties of 4-(4-benzylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-(4-benzylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 368.46 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 28854743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).