[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] dihydrogen phosphate

C31H29Cl2N2O7PS2 — CID 138504130

About [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] dihydrogen phosphate

[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] dihydrogen phosphate (PubChem CID 138504130) has the molecular formula C31H29Cl2N2O7PS2 and a molecular weight of 707.59 g/mol. Its IUPAC name is [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] dihydrogen phosphate
• PubChem CID: 138504130
• Molecular Formula: C31H29Cl2N2O7PS2
• Molecular Weight: 707.59 g/mol
• Exact Mass: 706.05
• IUPAC Name: [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] dihydrogen phosphate
• SMILES: Cc1csc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(O)O)c3scc(C)c43)(C1)C2
• InChI: InChI=1S/C31H29Cl2N2O7PS2/c1-14-9-44-26-20(36)3-18-24(22(14)26)16(5-32)7-34(18)28(37)30-11-31(12-30,13-30)29(38)35-8-17(6-33)25-19(35)4-21(42-43(39,40)41)27-23(25)15(2)10-45-27/h3-4,9-10,16-17,36H,5-8,11-13H2,1-2H3,(H2,39,40,41)/t16-,17-,30?,31?/m1/s1
• InChIKey: GKJLEBSPLHARHD-PASXMTPDSA-N
• XLogP: 7.12
• TPSA: 127.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.59
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] dihydrogen phosphate?

The IUPAC name of [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] dihydrogen phosphate (CID 138504130) is [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] dihydrogen phosphate.

What is the SMILES notation for [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] dihydrogen phosphate?

The canonical SMILES for [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] dihydrogen phosphate is Cc1csc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(O)O)c3scc(C)c43)(C1)C2.

What is the InChIKey of [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] dihydrogen phosphate?

The InChIKey is GKJLEBSPLHARHD-PASXMTPDSA-N. The full InChI is InChI=1S/C31H29Cl2N2O7PS2/c1-14-9-44-26-20(36)3-18-24(22(14)26)16(5-32)7-34(18)28(37)30-11-31(12-30,13-30)29(38)35-8-17(6-33)25-19(35)4-21(42-43(39,40)41)27-23(25)15(2)10-45-27/h3-4,9-10,16-17,36H,5-8,11-13H2,1-2H3,(H2,39,40,41)/t16-,17-,30?,31?/m1/s1.

What are the key properties of [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] dihydrogen phosphate?

[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] dihydrogen phosphate has a molecular weight of 707.59 g/mol, XLogP of 7.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] dihydrogen phosphate is sourced from PubChem (CID 138504130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).