methyl 2-[(9S)-7-[4-(3-acetamidophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

C28H27N5O3S — CID 91211245

About methyl 2-[(9S)-7-[4-(3-acetamidophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

methyl 2-[(9S)-7-[4-(3-acetamidophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (PubChem CID 91211245) has the molecular formula C28H27N5O3S and a molecular weight of 513.62 g/mol. Its IUPAC name is methyl 2-[(9S)-7-[4-(3-acetamidophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(9S)-7-[4-(3-acetamidophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• PubChem CID: 91211245
• Molecular Formula: C28H27N5O3S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.18
• IUPAC Name: methyl 2-[(9S)-7-[4-(3-acetamidophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• SMILES: COC(=O)C[C@@H]1N=C(c2ccc(-c3cccc(NC(C)=O)c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C28H27N5O3S/c1-15-16(2)37-28-25(15)26(30-23(14-24(35)36-5)27-32-31-17(3)33(27)28)20-11-9-19(10-12-20)21-7-6-8-22(13-21)29-18(4)34/h6-13,23H,14H2,1-5H3,(H,29,34)/t23-/m0/s1
• InChIKey: UISRHKZILQAEDU-QHCPKHFHSA-N
• XLogP: 5.33
• TPSA: 98.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S)-7-[4-(3-acetamidophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The IUPAC name of methyl 2-[(9S)-7-[4-(3-acetamidophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (CID 91211245) is methyl 2-[(9S)-7-[4-(3-acetamidophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

What is the SMILES notation for methyl 2-[(9S)-7-[4-(3-acetamidophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The canonical SMILES for methyl 2-[(9S)-7-[4-(3-acetamidophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is COC(=O)C[C@@H]1N=C(c2ccc(-c3cccc(NC(C)=O)c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.

What is the InChIKey of methyl 2-[(9S)-7-[4-(3-acetamidophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The InChIKey is UISRHKZILQAEDU-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H27N5O3S/c1-15-16(2)37-28-25(15)26(30-23(14-24(35)36-5)27-32-31-17(3)33(27)28)20-11-9-19(10-12-20)21-7-6-8-22(13-21)29-18(4)34/h6-13,23H,14H2,1-5H3,(H,29,34)/t23-/m0/s1.

What are the key properties of methyl 2-[(9S)-7-[4-(3-acetamidophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

methyl 2-[(9S)-7-[4-(3-acetamidophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate has a molecular weight of 513.62 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(9S)-7-[4-(3-acetamidophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is sourced from PubChem (CID 91211245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).