1-[(2-chloroquinolin-3-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

C26H14ClF3N4O4S — CID 90260424

About 1-[(2-chloroquinolin-3-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

1-[(2-chloroquinolin-3-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 90260424) has the molecular formula C26H14ClF3N4O4S and a molecular weight of 570.94 g/mol. Its IUPAC name is 1-[(2-chloroquinolin-3-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2-chloroquinolin-3-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
• PubChem CID: 90260424
• Molecular Formula: C26H14ClF3N4O4S
• Molecular Weight: 570.94 g/mol
• Exact Mass: 570.04
• IUPAC Name: 1-[(2-chloroquinolin-3-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
• SMILES: O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc2ccccc2nc1Cl
• InChI: InChI=1S/C26H14ClF3N4O4S/c27-22-13(7-12-3-1-2-4-17(12)31-22)9-33-19-6-5-14(26(28,29)30)8-15(19)20(21(33)24(36)37)34-23(35)16-10-39-11-18(16)32-25(34)38/h1-8,10-11H,9H2,(H,32,38)(H,36,37)
• InChIKey: CQHUXYHORMZEQT-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 109.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.94
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloroquinolin-3-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The IUPAC name of 1-[(2-chloroquinolin-3-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 90260424) is 1-[(2-chloroquinolin-3-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.

What is the SMILES notation for 1-[(2-chloroquinolin-3-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The canonical SMILES for 1-[(2-chloroquinolin-3-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc2ccccc2nc1Cl.

What is the InChIKey of 1-[(2-chloroquinolin-3-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The InChIKey is CQHUXYHORMZEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14ClF3N4O4S/c27-22-13(7-12-3-1-2-4-17(12)31-22)9-33-19-6-5-14(26(28,29)30)8-15(19)20(21(33)24(36)37)34-23(35)16-10-39-11-18(16)32-25(34)38/h1-8,10-11H,9H2,(H,32,38)(H,36,37).

What are the key properties of 1-[(2-chloroquinolin-3-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?

1-[(2-chloroquinolin-3-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 570.94 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chloroquinolin-3-yl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 90260424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).