5-[[8-(chloromethyl)-4-(hydroxymethoxy)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]oxy]-1-[(8S)-8-(chloromethyl)-4-methoxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]pentan-1-one

C31H34Cl2N2O5S2 — CID 122582171

IUPAC5-[[8-(chloromethyl)-4-(hydroxymethoxy)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]oxy]-1-[(8S)-8-(chloromethyl)-4-methoxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]pentan-1-one
SMILESCOc1cc2c(c3c(C)csc13)[C@H](CCl)CN2C(=O)CCCCON1CC(CCl)c2c1cc(OCO)c1scc(C)c21
InChIInChI=1S/C31H34Cl2N2O5S2/c1-17-14-41-30-23(38-3)8-21-28(26(17)30)19(10-32)12-34(21)25(37)6-4-5-7-40-35-13-20(11-33)29-22(35)9-24(39-16-36)31-27(29)18(2)15-42-31/h8-9,14-15,19-20,36H,4-7,10-13,16H2,1-3H3/t19-,20?/m1/s1
InChIKeyPWAAHLPFFRKVHC-FIWHBWSRSA-N
MW649.66 g/mol
LogP7.68
Rot. Bonds11

About 5-[[8-(chloromethyl)-4-(hydroxymethoxy)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]oxy]-1-[(8S)-8-(chloromethyl)-4-methoxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]pentan-1-one

5-[[8-(chloromethyl)-4-(hydroxymethoxy)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]oxy]-1-[(8S)-8-(chloromethyl)-4-methoxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]pentan-1-one (PubChem CID 122582171) has the molecular formula C31H34Cl2N2O5S2 and a molecular weight of 649.66 g/mol. Its IUPAC name is 5-[[8-(chloromethyl)-4-(hydroxymethoxy)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]oxy]-1-[(8S)-8-(chloromethyl)-4-methoxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]pentan-1-one.

Molecular Properties

Compound Name5-[[8-(chloromethyl)-4-(hydroxymethoxy)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]oxy]-1-[(8S)-8-(chloromethyl)-4-methoxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]pentan-1-one
PubChem CID122582171
Molecular FormulaC31H34Cl2N2O5S2
Molecular Weight649.66 g/mol
Exact Mass648.13
IUPAC Name5-[[8-(chloromethyl)-4-(hydroxymethoxy)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]oxy]-1-[(8S)-8-(chloromethyl)-4-methoxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]pentan-1-one
SMILESCOc1cc2c(c3c(C)csc13)[C@H](CCl)CN2C(=O)CCCCON1CC(CCl)c2c1cc(OCO)c1scc(C)c21
InChIInChI=1S/C31H34Cl2N2O5S2/c1-17-14-41-30-23(38-3)8-21-28(26(17)30)19(10-32)12-34(21)25(37)6-4-5-7-40-35-13-20(11-33)29-22(35)9-24(39-16-36)31-27(29)18(2)15-42-31/h8-9,14-15,19-20,36H,4-7,10-13,16H2,1-3H3/t19-,20?/m1/s1
InChIKeyPWAAHLPFFRKVHC-FIWHBWSRSA-N
XLogP7.68
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.66
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-[[8-(chloromethyl)-4-(hydroxymethoxy)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]oxy]-1-[(8S)-8-(chloromethyl)-4-methoxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[8-(chloromethyl)-4-(hydroxymethoxy)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]oxy]-1-[(8S)-8-(chloromethyl)-4-methoxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]pentan-1-one?
The IUPAC name of 5-[[8-(chloromethyl)-4-(hydroxymethoxy)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]oxy]-1-[(8S)-8-(chloromethyl)-4-methoxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]pentan-1-one (CID 122582171) is 5-[[8-(chloromethyl)-4-(hydroxymethoxy)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]oxy]-1-[(8S)-8-(chloromethyl)-4-methoxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]pentan-1-one.
What is the SMILES notation for 5-[[8-(chloromethyl)-4-(hydroxymethoxy)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]oxy]-1-[(8S)-8-(chloromethyl)-4-methoxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]pentan-1-one?
The canonical SMILES for 5-[[8-(chloromethyl)-4-(hydroxymethoxy)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]oxy]-1-[(8S)-8-(chloromethyl)-4-methoxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]pentan-1-one is COc1cc2c(c3c(C)csc13)[C@H](CCl)CN2C(=O)CCCCON1CC(CCl)c2c1cc(OCO)c1scc(C)c21.
What is the InChIKey of 5-[[8-(chloromethyl)-4-(hydroxymethoxy)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]oxy]-1-[(8S)-8-(chloromethyl)-4-methoxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]pentan-1-one?
The InChIKey is PWAAHLPFFRKVHC-FIWHBWSRSA-N. The full InChI is InChI=1S/C31H34Cl2N2O5S2/c1-17-14-41-30-23(38-3)8-21-28(26(17)30)19(10-32)12-34(21)25(37)6-4-5-7-40-35-13-20(11-33)29-22(35)9-24(39-16-36)31-27(29)18(2)15-42-31/h8-9,14-15,19-20,36H,4-7,10-13,16H2,1-3H3/t19-,20?/m1/s1.
What are the key properties of 5-[[8-(chloromethyl)-4-(hydroxymethoxy)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]oxy]-1-[(8S)-8-(chloromethyl)-4-methoxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]pentan-1-one?
5-[[8-(chloromethyl)-4-(hydroxymethoxy)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]oxy]-1-[(8S)-8-(chloromethyl)-4-methoxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]pentan-1-one has a molecular weight of 649.66 g/mol, XLogP of 7.68, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[8-(chloromethyl)-4-(hydroxymethoxy)-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]oxy]-1-[(8S)-8-(chloromethyl)-4-methoxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]pentan-1-one is sourced from PubChem (CID 122582171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).