N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C27H22BrClN4O2S2 — CID 4500420

About N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 4500420) has the molecular formula C27H22BrClN4O2S2 and a molecular weight of 613.99 g/mol. Its IUPAC name is N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 4500420
• Molecular Formula: C27H22BrClN4O2S2
• Molecular Weight: 613.99 g/mol
• Exact Mass: 612.01
• IUPAC Name: N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)NN=CC(Br)=Cc1ccccc1
• InChI: InChI=1S/C27H22BrClN4O2S2/c28-18(14-17-6-2-1-3-7-17)15-30-32-23(34)16-36-27-31-25-24(21-8-4-5-9-22(21)37-25)26(35)33(27)20-12-10-19(29)11-13-20/h1-3,6-7,10-15H,4-5,8-9,16H2,(H,32,34)
• InChIKey: QSAMNNGKVMFTGL-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 76.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.99
LogP ≤ 5	6.61
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-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 4500420) is N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)NN=CC(Br)=Cc1ccccc1.

What is the InChIKey of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is QSAMNNGKVMFTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrClN4O2S2/c28-18(14-17-6-2-1-3-7-17)15-30-32-23(34)16-36-27-31-25-24(21-8-4-5-9-22(21)37-25)26(35)33(27)20-12-10-19(29)11-13-20/h1-3,6-7,10-15H,4-5,8-9,16H2,(H,32,34).

What are the key properties of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 613.99 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4500420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).