[(8S)-6-[4-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[2.1.1]hexane-2-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate

C36H34Cl2N2O6S2 — CID 163652321

About [(8S)-6-[4-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[2.1.1]hexane-2-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate

[(8S)-6-[4-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[2.1.1]hexane-2-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate (PubChem CID 163652321) has the molecular formula C36H34Cl2N2O6S2 and a molecular weight of 725.72 g/mol. Its IUPAC name is [(8S)-6-[4-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[2.1.1]hexane-2-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate.

Molecular Properties

• Compound Name: [(8S)-6-[4-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[2.1.1]hexane-2-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate
• PubChem CID: 163652321
• Molecular Formula: C36H34Cl2N2O6S2
• Molecular Weight: 725.72 g/mol
• Exact Mass: 724.12
• IUPAC Name: [(8S)-6-[4-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[2.1.1]hexane-2-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate
• SMILES: CC(=O)Oc1cc2c(c3c(C)csc13)[C@H](CCl)CN2C(=O)C1CC2(C(=O)N3C[C@@H](CCl)c4c3cc(OC(C)=O)c3scc(C)c43)CC1C2
• InChI: InChI=1S/C36H34Cl2N2O6S2/c1-16-14-47-32-26(45-18(3)41)5-24-30(28(16)32)21(10-37)12-39(24)34(43)23-9-36(7-20(23)8-36)35(44)40-13-22(11-38)31-25(40)6-27(46-19(4)42)33-29(31)17(2)15-48-33/h5-6,14-15,20-23H,7-13H2,1-4H3/t20?,21-,22-,23?,36?/m1/s1
• InChIKey: INGFCZCGKAWJDP-UCLZZSAMSA-N
• XLogP: 8.04
• TPSA: 93.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.72
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S)-6-[4-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[2.1.1]hexane-2-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate?

The IUPAC name of [(8S)-6-[4-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[2.1.1]hexane-2-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate (CID 163652321) is [(8S)-6-[4-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[2.1.1]hexane-2-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate.

What is the SMILES notation for [(8S)-6-[4-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[2.1.1]hexane-2-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate?

The canonical SMILES for [(8S)-6-[4-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[2.1.1]hexane-2-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate is CC(=O)Oc1cc2c(c3c(C)csc13)[C@H](CCl)CN2C(=O)C1CC2(C(=O)N3C[C@@H](CCl)c4c3cc(OC(C)=O)c3scc(C)c43)CC1C2.

What is the InChIKey of [(8S)-6-[4-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[2.1.1]hexane-2-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate?

The InChIKey is INGFCZCGKAWJDP-UCLZZSAMSA-N. The full InChI is InChI=1S/C36H34Cl2N2O6S2/c1-16-14-47-32-26(45-18(3)41)5-24-30(28(16)32)21(10-37)12-39(24)34(43)23-9-36(7-20(23)8-36)35(44)40-13-22(11-38)31-25(40)6-27(46-19(4)42)33-29(31)17(2)15-48-33/h5-6,14-15,20-23H,7-13H2,1-4H3/t20?,21-,22-,23?,36?/m1/s1.

What are the key properties of [(8S)-6-[4-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[2.1.1]hexane-2-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate?

[(8S)-6-[4-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[2.1.1]hexane-2-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate has a molecular weight of 725.72 g/mol, XLogP of 8.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S)-6-[4-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[2.1.1]hexane-2-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate is sourced from PubChem (CID 163652321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).