N-[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

C28H22BrN3O3S — CID 171855203

About N-[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

N-[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (PubChem CID 171855203) has the molecular formula C28H22BrN3O3S and a molecular weight of 560.47 g/mol. Its IUPAC name is N-[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
• PubChem CID: 171855203
• Molecular Formula: C28H22BrN3O3S
• Molecular Weight: 560.47 g/mol
• Exact Mass: 559.06
• IUPAC Name: N-[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cccc(C(=O)/C=C/c3ccc(Br)cc3)c2)nc2ccccc2c1=O
• InChI: InChI=1S/C28H22BrN3O3S/c1-2-16-32-27(35)23-8-3-4-9-24(23)31-28(32)36-18-26(34)30-22-7-5-6-20(17-22)25(33)15-12-19-10-13-21(29)14-11-19/h2-15,17H,1,16,18H2,(H,30,34)/b15-12+
• InChIKey: VAGXDNFPQMAKJS-NTCAYCPXSA-N
• XLogP: 5.97
• TPSA: 81.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.47
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?

The IUPAC name of N-[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (CID 171855203) is N-[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.

What is the SMILES notation for N-[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?

The canonical SMILES for N-[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2cccc(C(=O)/C=C/c3ccc(Br)cc3)c2)nc2ccccc2c1=O.

What is the InChIKey of N-[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?

The InChIKey is VAGXDNFPQMAKJS-NTCAYCPXSA-N. The full InChI is InChI=1S/C28H22BrN3O3S/c1-2-16-32-27(35)23-8-3-4-9-24(23)31-28(32)36-18-26(34)30-22-7-5-6-20(17-22)25(33)15-12-19-10-13-21(29)14-11-19/h2-15,17H,1,16,18H2,(H,30,34)/b15-12+.

What are the key properties of N-[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?

N-[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 560.47 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 171855203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).