N-(4-anilinophenyl)-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide

C27H21ClN6O2S — CID 16859942

About N-(4-anilinophenyl)-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide

N-(4-anilinophenyl)-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide (PubChem CID 16859942) has the molecular formula C27H21ClN6O2S and a molecular weight of 529.03 g/mol. Its IUPAC name is N-(4-anilinophenyl)-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-anilinophenyl)-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
• PubChem CID: 16859942
• Molecular Formula: C27H21ClN6O2S
• Molecular Weight: 529.03 g/mol
• Exact Mass: 528.11
• IUPAC Name: N-(4-anilinophenyl)-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
• SMILES: O=C(CC1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21)Nc1ccc(Nc2ccccc2)cc1
• InChI: InChI=1S/C27H21ClN6O2S/c28-17-5-4-8-21(13-17)34-25-23(15-29-34)26(36)33-22(16-37-27(33)32-25)14-24(35)31-20-11-9-19(10-12-20)30-18-6-2-1-3-7-18/h1-13,15,22,30H,14,16H2,(H,31,35)
• InChIKey: ALUKEVGTNCQZLD-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 93.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.03
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-anilinophenyl)-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?

The IUPAC name of N-(4-anilinophenyl)-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide (CID 16859942) is N-(4-anilinophenyl)-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide.

What is the SMILES notation for N-(4-anilinophenyl)-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?

The canonical SMILES for N-(4-anilinophenyl)-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide is O=C(CC1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21)Nc1ccc(Nc2ccccc2)cc1.

What is the InChIKey of N-(4-anilinophenyl)-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?

The InChIKey is ALUKEVGTNCQZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN6O2S/c28-17-5-4-8-21(13-17)34-25-23(15-29-34)26(36)33-22(16-37-27(33)32-25)14-24(35)31-20-11-9-19(10-12-20)30-18-6-2-1-3-7-18/h1-13,15,22,30H,14,16H2,(H,31,35).

What are the key properties of N-(4-anilinophenyl)-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?

N-(4-anilinophenyl)-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide has a molecular weight of 529.03 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-anilinophenyl)-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide is sourced from PubChem (CID 16859942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).