1,3-bis(1-benzothiophen-7-ylsulfanyl)propan-2-yl prop-2-enoate;[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl] prop-2-enoate

C66H50O4S10 — CID 158638472

IUPAC1,3-bis(1-benzothiophen-7-ylsulfanyl)propan-2-yl prop-2-enoate;[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl] prop-2-enoate
SMILESC=CC(=O)OC(CSc1cccc2ccsc12)CSc1cccc2ccsc12.C=CC(=O)OCC(CSc1cccc2c1sc1ccccc12)(CSc1cccc2c1sc1ccccc12)CSc1cccc2c1sc1ccccc12
InChIInChI=1S/C44H32O2S6.C22H18O2S4/c1-2-40(45)46-24-44(25-47-37-21-9-15-31-28-12-3-6-18-34(28)50-41(31)37,26-48-38-22-10-16-32-29-13-4-7-19-35(29)51-42(32)38)27-49-39-23-11-17-33-30-14-5-8-20-36(30)52-43(33)39;1-2-20(23)24-17(13-27-18-7-3-5-15-9-11-25-21(15)18)14-28-19-8-4-6-16-10-12-26-22(16)19/h2-23H,1,24-27H2;2-12,17H,1,13-14H2
InChIKeyIABKGGZWUGKORX-UHFFFAOYSA-N
MW1227.79 g/mol
LogP21.28
Rot. Bonds20

About 1,3-bis(1-benzothiophen-7-ylsulfanyl)propan-2-yl prop-2-enoate;[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl] prop-2-enoate

1,3-bis(1-benzothiophen-7-ylsulfanyl)propan-2-yl prop-2-enoate;[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl] prop-2-enoate (PubChem CID 158638472) has the molecular formula C66H50O4S10 and a molecular weight of 1227.79 g/mol. Its IUPAC name is 1,3-bis(1-benzothiophen-7-ylsulfanyl)propan-2-yl prop-2-enoate;[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl] prop-2-enoate.

Molecular Properties

Compound Name1,3-bis(1-benzothiophen-7-ylsulfanyl)propan-2-yl prop-2-enoate;[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl] prop-2-enoate
PubChem CID158638472
Molecular FormulaC66H50O4S10
Molecular Weight1227.79 g/mol
Exact Mass1226.09
IUPAC Name1,3-bis(1-benzothiophen-7-ylsulfanyl)propan-2-yl prop-2-enoate;[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl] prop-2-enoate
SMILESC=CC(=O)OC(CSc1cccc2ccsc12)CSc1cccc2ccsc12.C=CC(=O)OCC(CSc1cccc2c1sc1ccccc12)(CSc1cccc2c1sc1ccccc12)CSc1cccc2c1sc1ccccc12
InChIInChI=1S/C44H32O2S6.C22H18O2S4/c1-2-40(45)46-24-44(25-47-37-21-9-15-31-28-12-3-6-18-34(28)50-41(31)37,26-48-38-22-10-16-32-29-13-4-7-19-35(29)51-42(32)38)27-49-39-23-11-17-33-30-14-5-8-20-36(30)52-43(33)39;1-2-20(23)24-17(13-27-18-7-3-5-15-9-11-25-21(15)18)14-28-19-8-4-6-16-10-12-26-22(16)19/h2-23H,1,24-27H2;2-12,17H,1,13-14H2
InChIKeyIABKGGZWUGKORX-UHFFFAOYSA-N
XLogP21.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001227.79
LogP ≤ 521.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1,3-bis(1-benzothiophen-7-ylsulfanyl)propan-2-yl prop-2-enoate;[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl] prop-2-enoate with MolForge

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Related Compounds

[7-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate
CID 164944909
2,3-bis(dibenzothiophen-4-ylsulfanyl)propyl prop-2-enoate
CID 153327392
[5-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-1-yl] prop-2-enoate
CID 164944898
2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]ethyl prop-2-enoate;[2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]-2-oxoethyl] prop-2-enoate;2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylethyl prop-2-enoate
CID 167537271
2-bromoacetyl bromide;3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propan-1-ol;[2-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]-2-oxoethyl] prop-2-enoate;[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl] 2-bromoacetate;prop-2-enoic acid
CID 167587957
[3-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[6-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[4-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-2-yl] prop-2-enoate
CID 167702529
[2-[[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]carbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-[[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]carbonyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate;2-[[3-(2-dibenzothiophen-4-ylsulfanylphenyl)sulfanyl-2,2-bis[(2-dibenzothiophen-4-ylsulfanylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate
CID 167646587
1,1-bis(dibenzothiophen-4-ylsulfanyl)propan-2-yl prop-2-enoate
CID 146356569
2-naphthalen-1-ylsulfanylethyl prop-2-enoate
CID 57077168
2-[[2-[(3-dibenzothiophen-4-ylphenyl)carbamoyloxymethyl]-3-(3-dibenzothiophen-4-ylphenyl)sulfanyl-2-[(2-dibenzothiophen-4-ylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate
CID 176804796
2-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-(3-dibenzothiophen-4-ylphenyl)sulfanyl-2-[(3-dibenzothiophen-4-ylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate
CID 170671997
(9-oxothioxanthen-4-yl) 3-[2-[4-[1,3-bis(2-prop-2-enoyloxyethoxy)propan-2-yloxy]thiophen-3-yl]oxy-3-(2-prop-2-enoyloxyethoxy)propoxy]propanoate
CID 167351185

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1-benzothiophen-7-ylsulfanyl)propan-2-yl prop-2-enoate;[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl] prop-2-enoate?
The IUPAC name of 1,3-bis(1-benzothiophen-7-ylsulfanyl)propan-2-yl prop-2-enoate;[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl] prop-2-enoate (CID 158638472) is 1,3-bis(1-benzothiophen-7-ylsulfanyl)propan-2-yl prop-2-enoate;[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl] prop-2-enoate.
What is the SMILES notation for 1,3-bis(1-benzothiophen-7-ylsulfanyl)propan-2-yl prop-2-enoate;[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl] prop-2-enoate?
The canonical SMILES for 1,3-bis(1-benzothiophen-7-ylsulfanyl)propan-2-yl prop-2-enoate;[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl] prop-2-enoate is C=CC(=O)OC(CSc1cccc2ccsc12)CSc1cccc2ccsc12.C=CC(=O)OCC(CSc1cccc2c1sc1ccccc12)(CSc1cccc2c1sc1ccccc12)CSc1cccc2c1sc1ccccc12.
What is the InChIKey of 1,3-bis(1-benzothiophen-7-ylsulfanyl)propan-2-yl prop-2-enoate;[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl] prop-2-enoate?
The InChIKey is IABKGGZWUGKORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32O2S6.C22H18O2S4/c1-2-40(45)46-24-44(25-47-37-21-9-15-31-28-12-3-6-18-34(28)50-41(31)37,26-48-38-22-10-16-32-29-13-4-7-19-35(29)51-42(32)38)27-49-39-23-11-17-33-30-14-5-8-20-36(30)52-43(33)39;1-2-20(23)24-17(13-27-18-7-3-5-15-9-11-25-21(15)18)14-28-19-8-4-6-16-10-12-26-22(16)19/h2-23H,1,24-27H2;2-12,17H,1,13-14H2.
What are the key properties of 1,3-bis(1-benzothiophen-7-ylsulfanyl)propan-2-yl prop-2-enoate;[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl] prop-2-enoate?
1,3-bis(1-benzothiophen-7-ylsulfanyl)propan-2-yl prop-2-enoate;[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl] prop-2-enoate has a molecular weight of 1227.79 g/mol, XLogP of 21.28, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1-benzothiophen-7-ylsulfanyl)propan-2-yl prop-2-enoate;[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl] prop-2-enoate is sourced from PubChem (CID 158638472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).