N-[(E)-(4-bromophenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C26H23BrN4O2S2 — CID 171905477

About N-[(E)-(4-bromophenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-[(E)-(4-bromophenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 171905477) has the molecular formula C26H23BrN4O2S2 and a molecular weight of 567.53 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(4-bromophenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 171905477
• Molecular Formula: C26H23BrN4O2S2
• Molecular Weight: 567.53 g/mol
• Exact Mass: 566.04
• IUPAC Name: N-[(E)-(4-bromophenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: CC1CCc2c(sc3nc(SCC(=O)N/N=C/c4ccc(Br)cc4)n(-c4ccccc4)c(=O)c23)C1
• InChI: InChI=1S/C26H23BrN4O2S2/c1-16-7-12-20-21(13-16)35-24-23(20)25(33)31(19-5-3-2-4-6-19)26(29-24)34-15-22(32)30-28-14-17-8-10-18(27)11-9-17/h2-6,8-11,14,16H,7,12-13,15H2,1H3,(H,30,32)/b28-14+
• InChIKey: DTPQBNVHOKXGAD-CCVNUDIWSA-N
• XLogP: 5.58
• TPSA: 76.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.53
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 171905477) is N-[(E)-(4-bromophenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is CC1CCc2c(sc3nc(SCC(=O)N/N=C/c4ccc(Br)cc4)n(-c4ccccc4)c(=O)c23)C1.

What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The InChIKey is DTPQBNVHOKXGAD-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H23BrN4O2S2/c1-16-7-12-20-21(13-16)35-24-23(20)25(33)31(19-5-3-2-4-6-19)26(29-24)34-15-22(32)30-28-14-17-8-10-18(27)11-9-17/h2-6,8-11,14,16H,7,12-13,15H2,1H3,(H,30,32)/b28-14+.

What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

N-[(E)-(4-bromophenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 567.53 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(4-bromophenyl)methylideneamino]-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 171905477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).