(1-methylcyclopropyl) 2-[(9S)-7-(4-iodophenyl)-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

C23H23IN4O2S — CID 177092975

About (1-methylcyclopropyl) 2-[(9S)-7-(4-iodophenyl)-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

(1-methylcyclopropyl) 2-[(9S)-7-(4-iodophenyl)-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 177092975) has the molecular formula C23H23IN4O2S and a molecular weight of 546.43 g/mol. Its IUPAC name is (1-methylcyclopropyl) 2-[(9S)-7-(4-iodophenyl)-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: (1-methylcyclopropyl) 2-[(9S)-7-(4-iodophenyl)-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: 177092975
• Molecular Formula: C23H23IN4O2S
• Molecular Weight: 546.43 g/mol
• Exact Mass: 546.06
• IUPAC Name: (1-methylcyclopropyl) 2-[(9S)-7-(4-iodophenyl)-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: Cc1sc2c(c1C)C(c1ccc(I)cc1)=N[C@@H](CC(=O)OC1(C)CC1)c1nnc(C)n1-2
• InChI: InChI=1S/C23H23IN4O2S/c1-12-13(2)31-22-19(12)20(15-5-7-16(24)8-6-15)25-17(21-27-26-14(3)28(21)22)11-18(29)30-23(4)9-10-23/h5-8,17H,9-11H2,1-4H3/t17-/m0/s1
• InChIKey: JRTZQQLSROGELJ-KRWDZBQOSA-N
• XLogP: 5.24
• TPSA: 69.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.43
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 2-[(9S)-7-(4-iodophenyl)-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 (1-methylcyclopropyl) 2-[(9S)-7-(4-iodophenyl)-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 177092975) is (1-methylcyclopropyl) 2-[(9S)-7-(4-iodophenyl)-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 (1-methylcyclopropyl) 2-[(9S)-7-(4-iodophenyl)-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 (1-methylcyclopropyl) 2-[(9S)-7-(4-iodophenyl)-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 Cc1sc2c(c1C)C(c1ccc(I)cc1)=N[C@@H](CC(=O)OC1(C)CC1)c1nnc(C)n1-2.

What is the InChIKey of (1-methylcyclopropyl) 2-[(9S)-7-(4-iodophenyl)-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 JRTZQQLSROGELJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23IN4O2S/c1-12-13(2)31-22-19(12)20(15-5-7-16(24)8-6-15)25-17(21-27-26-14(3)28(21)22)11-18(29)30-23(4)9-10-23/h5-8,17H,9-11H2,1-4H3/t17-/m0/s1.

What are the key properties of (1-methylcyclopropyl) 2-[(9S)-7-(4-iodophenyl)-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?

(1-methylcyclopropyl) 2-[(9S)-7-(4-iodophenyl)-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 546.43 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl) 2-[(9S)-7-(4-iodophenyl)-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 177092975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).