1-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-[(2S)-butan-2-yl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C25H26N6O4S — CID 92867734

About 1-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-[(2S)-butan-2-yl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

1-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-[(2S)-butan-2-yl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 92867734) has the molecular formula C25H26N6O4S and a molecular weight of 506.59 g/mol. Its IUPAC name is 1-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-[(2S)-butan-2-yl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-[(2S)-butan-2-yl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 92867734
• Molecular Formula: C25H26N6O4S
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.17
• IUPAC Name: 1-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-[(2S)-butan-2-yl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CC[C@H](C)NC(=O)c1ccc2c(=O)n(C)c3nnc(SCC(=O)Nc4cccc(C(C)=O)c4)n3c2c1
• InChI: InChI=1S/C25H26N6O4S/c1-5-14(2)26-22(34)17-9-10-19-20(12-17)31-24(30(4)23(19)35)28-29-25(31)36-13-21(33)27-18-8-6-7-16(11-18)15(3)32/h6-12,14H,5,13H2,1-4H3,(H,26,34)(H,27,33)/t14-/m0/s1
• InChIKey: DAFZTHDQRCHXQW-AWEZNQCLSA-N
• XLogP: 3.04
• TPSA: 127.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-[(2S)-butan-2-yl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The IUPAC name of 1-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-[(2S)-butan-2-yl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 92867734) is 1-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-[(2S)-butan-2-yl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

What is the SMILES notation for 1-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-[(2S)-butan-2-yl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The canonical SMILES for 1-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-[(2S)-butan-2-yl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CC[C@H](C)NC(=O)c1ccc2c(=O)n(C)c3nnc(SCC(=O)Nc4cccc(C(C)=O)c4)n3c2c1.

What is the InChIKey of 1-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-[(2S)-butan-2-yl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The InChIKey is DAFZTHDQRCHXQW-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H26N6O4S/c1-5-14(2)26-22(34)17-9-10-19-20(12-17)31-24(30(4)23(19)35)28-29-25(31)36-13-21(33)27-18-8-6-7-16(11-18)15(3)32/h6-12,14H,5,13H2,1-4H3,(H,26,34)(H,27,33)/t14-/m0/s1.

What are the key properties of 1-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-[(2S)-butan-2-yl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

1-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-[(2S)-butan-2-yl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 506.59 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-[(2S)-butan-2-yl]-4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 92867734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).