2-trimethylsilylethyl 3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)thiophen-2-yl]-2,4-dioxo-1H-quinazoline-5-carboxylate

C27H29N3O6S2Si — CID 23119984

About 2-trimethylsilylethyl 3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)thiophen-2-yl]-2,4-dioxo-1H-quinazoline-5-carboxylate

2-trimethylsilylethyl 3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)thiophen-2-yl]-2,4-dioxo-1H-quinazoline-5-carboxylate (PubChem CID 23119984) has the molecular formula C27H29N3O6S2Si and a molecular weight of 583.76 g/mol. Its IUPAC name is 2-trimethylsilylethyl 3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)thiophen-2-yl]-2,4-dioxo-1H-quinazoline-5-carboxylate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)thiophen-2-yl]-2,4-dioxo-1H-quinazoline-5-carboxylate
• PubChem CID: 23119984
• Molecular Formula: C27H29N3O6S2Si
• Molecular Weight: 583.76 g/mol
• Exact Mass: 583.13
• IUPAC Name: 2-trimethylsilylethyl 3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)thiophen-2-yl]-2,4-dioxo-1H-quinazoline-5-carboxylate
• SMILES: C[Si](C)(C)CCOC(=O)c1cccc2[nH]c(=O)n(-c3cc(S(=O)(=O)N4CCCc5ccccc54)cs3)c(=O)c12
• InChI: InChI=1S/C27H29N3O6S2Si/c1-39(2,3)15-14-36-26(32)20-10-6-11-21-24(20)25(31)30(27(33)28-21)23-16-19(17-37-23)38(34,35)29-13-7-9-18-8-4-5-12-22(18)29/h4-6,8,10-12,16-17H,7,9,13-15H2,1-3H3,(H,28,33)
• InChIKey: YENSFKXSCRGBTO-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 118.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.76
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)thiophen-2-yl]-2,4-dioxo-1H-quinazoline-5-carboxylate?

The IUPAC name of 2-trimethylsilylethyl 3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)thiophen-2-yl]-2,4-dioxo-1H-quinazoline-5-carboxylate (CID 23119984) is 2-trimethylsilylethyl 3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)thiophen-2-yl]-2,4-dioxo-1H-quinazoline-5-carboxylate.

What is the SMILES notation for 2-trimethylsilylethyl 3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)thiophen-2-yl]-2,4-dioxo-1H-quinazoline-5-carboxylate?

The canonical SMILES for 2-trimethylsilylethyl 3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)thiophen-2-yl]-2,4-dioxo-1H-quinazoline-5-carboxylate is C[Si](C)(C)CCOC(=O)c1cccc2[nH]c(=O)n(-c3cc(S(=O)(=O)N4CCCc5ccccc54)cs3)c(=O)c12.

What is the InChIKey of 2-trimethylsilylethyl 3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)thiophen-2-yl]-2,4-dioxo-1H-quinazoline-5-carboxylate?

The InChIKey is YENSFKXSCRGBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6S2Si/c1-39(2,3)15-14-36-26(32)20-10-6-11-21-24(20)25(31)30(27(33)28-21)23-16-19(17-37-23)38(34,35)29-13-7-9-18-8-4-5-12-22(18)29/h4-6,8,10-12,16-17H,7,9,13-15H2,1-3H3,(H,28,33).

What are the key properties of 2-trimethylsilylethyl 3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)thiophen-2-yl]-2,4-dioxo-1H-quinazoline-5-carboxylate?

2-trimethylsilylethyl 3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)thiophen-2-yl]-2,4-dioxo-1H-quinazoline-5-carboxylate has a molecular weight of 583.76 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)thiophen-2-yl]-2,4-dioxo-1H-quinazoline-5-carboxylate is sourced from PubChem (CID 23119984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).