3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride

C25H22ClN5O5S2 — CID 159325497

About 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride

3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride (PubChem CID 159325497) has the molecular formula C25H22ClN5O5S2 and a molecular weight of 572.07 g/mol. Its IUPAC name is 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride
• PubChem CID: 159325497
• Molecular Formula: C25H22ClN5O5S2
• Molecular Weight: 572.07 g/mol
• Exact Mass: 571.08
• IUPAC Name: 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride
• SMILES: Cl.NCc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CC2.O=C(O)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
• InChI: InChI=1S/C14H15N3O2.C11H6N2O3S2.ClH/c15-6-8-1-2-9-3-4-17(7-10(9)5-8)12-11(16)13(18)14(12)19;14-9-7-5(6-2-1-3-17-6)4-18-10(7)13-8(12-9)11(15)16;/h1-2,5H,3-4,6-7,15-16H2;1-4H,(H,15,16)(H,12,13,14);1H
• InChIKey: DPGTZQVFNADZTK-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 172.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.07
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride?

The IUPAC name of 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride (CID 159325497) is 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride.

What is the SMILES notation for 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride?

The canonical SMILES for 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride is Cl.NCc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CC2.O=C(O)c1nc2scc(-c3cccs3)c2c(=O)[nH]1.

What is the InChIKey of 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride?

The InChIKey is DPGTZQVFNADZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2.C11H6N2O3S2.ClH/c15-6-8-1-2-9-3-4-17(7-10(9)5-8)12-11(16)13(18)14(12)19;14-9-7-5(6-2-1-3-17-6)4-18-10(7)13-8(12-9)11(15)16;/h1-2,5H,3-4,6-7,15-16H2;1-4H,(H,15,16)(H,12,13,14);1H.

What are the key properties of 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride?

3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride has a molecular weight of 572.07 g/mol, XLogP of 2.72, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 159325497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).