2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl-dimethylazanium

C20H25F2N4O2S+ — CID 7588129

About 2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl-dimethylazanium

2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl-dimethylazanium (PubChem CID 7588129) has the molecular formula C20H25F2N4O2S+ and a molecular weight of 423.51 g/mol. Its IUPAC name is 2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl-dimethylazanium.

Molecular Properties

• Compound Name: 2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl-dimethylazanium
• PubChem CID: 7588129
• Molecular Formula: C20H25F2N4O2S+
• Molecular Weight: 423.51 g/mol
• Exact Mass: 423.17
• IUPAC Name: 2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl-dimethylazanium
• SMILES: C[NH+](C)CCn1c2c(c(SCC(=O)Nc3ccc(F)c(F)c3)nc1=O)CCCC2
• InChI: InChI=1S/C20H24F2N4O2S/c1-25(2)9-10-26-17-6-4-3-5-14(17)19(24-20(26)28)29-12-18(27)23-13-7-8-15(21)16(22)11-13/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,23,27)/p+1
• InChIKey: SJQTZGPUWMNUQO-UHFFFAOYSA-O
• XLogP: 1.28
• TPSA: 68.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.51
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl-dimethylazanium?

The IUPAC name of 2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl-dimethylazanium (CID 7588129) is 2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl-dimethylazanium.

What is the SMILES notation for 2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl-dimethylazanium?

The canonical SMILES for 2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl-dimethylazanium is C[NH+](C)CCn1c2c(c(SCC(=O)Nc3ccc(F)c(F)c3)nc1=O)CCCC2.

What is the InChIKey of 2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl-dimethylazanium?

The InChIKey is SJQTZGPUWMNUQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24F2N4O2S/c1-25(2)9-10-26-17-6-4-3-5-14(17)19(24-20(26)28)29-12-18(27)23-13-7-8-15(21)16(22)11-13/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,23,27)/p+1.

What are the key properties of 2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl-dimethylazanium?

2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl-dimethylazanium has a molecular weight of 423.51 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 7588129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).