6-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]hexanamide

C27H30BrN3O4S — CID 92907177

About 6-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]hexanamide

6-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]hexanamide (PubChem CID 92907177) has the molecular formula C27H30BrN3O4S and a molecular weight of 572.53 g/mol. Its IUPAC name is 6-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]hexanamide.

Molecular Properties

• Compound Name: 6-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]hexanamide
• PubChem CID: 92907177
• Molecular Formula: C27H30BrN3O4S
• Molecular Weight: 572.53 g/mol
• Exact Mass: 571.11
• IUPAC Name: 6-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]hexanamide
• SMILES: O=C(CCCCCn1c(SCC(=O)c2ccc(Br)cc2)nc2ccccc2c1=O)NC[C@@H]1CCCO1
• InChI: InChI=1S/C27H30BrN3O4S/c28-20-13-11-19(12-14-20)24(32)18-36-27-30-23-9-4-3-8-22(23)26(34)31(27)15-5-1-2-10-25(33)29-17-21-7-6-16-35-21/h3-4,8-9,11-14,21H,1-2,5-7,10,15-18H2,(H,29,33)/t21-/m0/s1
• InChIKey: WOWLYFSHNGZRNM-NRFANRHFSA-N
• XLogP: 4.99
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.53
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]hexanamide?

The IUPAC name of 6-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]hexanamide (CID 92907177) is 6-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]hexanamide.

What is the SMILES notation for 6-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]hexanamide?

The canonical SMILES for 6-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]hexanamide is O=C(CCCCCn1c(SCC(=O)c2ccc(Br)cc2)nc2ccccc2c1=O)NC[C@@H]1CCCO1.

What is the InChIKey of 6-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]hexanamide?

The InChIKey is WOWLYFSHNGZRNM-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30BrN3O4S/c28-20-13-11-19(12-14-20)24(32)18-36-27-30-23-9-4-3-8-22(23)26(34)31(27)15-5-1-2-10-25(33)29-17-21-7-6-16-35-21/h3-4,8-9,11-14,21H,1-2,5-7,10,15-18H2,(H,29,33)/t21-/m0/s1.

What are the key properties of 6-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]hexanamide?

6-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]hexanamide has a molecular weight of 572.53 g/mol, XLogP of 4.99, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]hexanamide is sourced from PubChem (CID 92907177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).