bis[2-[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]-4-nitrophenyl] carbonate

About bis[2-[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]-4-nitrophenyl] carbonate

bis[2-[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]-4-nitrophenyl] carbonate (PubChem CID 122529795) has the molecular formula C75H62Cl4N6O19P2S4 and a molecular weight of 1683.37 g/mol. Its IUPAC name is bis[2-[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]-4-nitrophenyl] carbonate.

Molecular Properties

Compound Name	bis[2-[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]-4-nitrophenyl] carbonate
PubChem CID	122529795
Molecular Formula	C75H62Cl4N6O19P2S4
Molecular Weight	1683.37 g/mol
Exact Mass	1680.12
IUPAC Name	bis[2-[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]-4-nitrophenyl] carbonate
SMILES	Cc1csc2c(OP(=O)(O)O)cc3c(c12)[C@H](CCl)CN3C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(-c3cc([N+](=O)[O-])ccc3OC(=O)Oc3ccc([N+](=O)[O-])cc3-c3cc5c(c6c(C)csc36)[C@H](CCl)CN5C(=O)C35CC(C(=O)N6C[C@@H](CCl)c7c6cc(OP(=O)(O)O)c6scc(C)c76)(C3)C5)c3scc(C)c43)(C1)C2
InChI	InChI=1S/C75H62Cl4N6O19P2S4/c1-33-23-107-63-45(11-47-59(55(33)63)37(15-76)19-80(47)67(86)72-27-74(28-72,29-72)69(88)82-21-39(17-78)61-49(82)13-53(103-105(95,96)97)65-57(61)35(3)25-109-65)43-9-41(84(91)92)5-7-51(43)101-71(90)102-52-8-6-42(85(93)94)10-44(52)46-12-48-60(56-34(2)24-108-64(46)56)38(16-77)20-81(48)68(87)73-30-75(31-73,32-73)70(89)83-22-40(18-79)62-50(83)14-54(104-106(98,99)100)66-58(62)36(4)26-110-66/h5-14,23-26,37-40H,15-22,27-32H2,1-4H3,(H2,95,96,97)(H2,98,99,100)/t37-,38-,39-,40-,72?,73?,74?,75?/m1/s1
InChIKey	YPRWGWDSSCCWDQ-WXRSCCPUSA-N
XLogP	17.87
TPSA	336.57 Å²
H-Bond Donors	4
H-Bond Acceptors	19
Rotatable Bonds	18
Heavy Atoms	110
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1683.37
LogP ≤ 5	17.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of bis[2-[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]-4-nitrophenyl] carbonate?

The IUPAC name of bis[2-[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]-4-nitrophenyl] carbonate (CID 122529795) is bis[2-[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]-4-nitrophenyl] carbonate.

What is the SMILES notation for bis[2-[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]-4-nitrophenyl] carbonate?

The canonical SMILES for bis[2-[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]-4-nitrophenyl] carbonate is Cc1csc2c(OP(=O)(O)O)cc3c(c12)[C@H](CCl)CN3C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(-c3cc([N+](=O)[O-])ccc3OC(=O)Oc3ccc([N+](=O)[O-])cc3-c3cc5c(c6c(C)csc36)[C@H](CCl)CN5C(=O)C35CC(C(=O)N6C[C@@H](CCl)c7c6cc(OP(=O)(O)O)c6scc(C)c76)(C3)C5)c3scc(C)c43)(C1)C2.

What is the InChIKey of bis[2-[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]-4-nitrophenyl] carbonate?

The InChIKey is YPRWGWDSSCCWDQ-WXRSCCPUSA-N. The full InChI is InChI=1S/C75H62Cl4N6O19P2S4/c1-33-23-107-63-45(11-47-59(55(33)63)37(15-76)19-80(47)67(86)72-27-74(28-72,29-72)69(88)82-21-39(17-78)61-49(82)13-53(103-105(95,96)97)65-57(61)35(3)25-109-65)43-9-41(84(91)92)5-7-51(43)101-71(90)102-52-8-6-42(85(93)94)10-44(52)46-12-48-60(56-34(2)24-108-64(46)56)38(16-77)20-81(48)68(87)73-30-75(31-73,32-73)70(89)83-22-40(18-79)62-50(83)14-54(104-106(98,99)100)66-58(62)36(4)26-110-66/h5-14,23-26,37-40H,15-22,27-32H2,1-4H3,(H2,95,96,97)(H2,98,99,100)/t37-,38-,39-,40-,72?,73?,74?,75?/m1/s1.

What are the key properties of bis[2-[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]-4-nitrophenyl] carbonate?

Where does this data come from?

All data for bis[2-[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-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]-4-nitrophenyl] carbonate is sourced from PubChem (CID 122529795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).