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

C54H42N2O5S5 — CID 170671997

IUPAC2-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-(3-dibenzothiophen-4-ylphenyl)sulfanyl-2-[(3-dibenzothiophen-4-ylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)OCC(CSc1cccc(-c2cccc3c2sc2ccccc23)c1)(CSc1cccc(-c2cccc3c2sc2ccccc23)c1)CSc1nc2ccccc2o1
InChIInChI=1S/C54H42N2O5S5/c1-2-49(57)59-28-27-55-52(58)60-31-54(34-64-53-56-45-23-5-6-24-46(45)61-53,32-62-37-15-9-13-35(29-37)39-19-11-21-43-41-17-3-7-25-47(41)65-50(39)43)33-63-38-16-10-14-36(30-38)40-20-12-22-44-42-18-4-8-26-48(42)66-51(40)44/h2-26,29-30H,1,27-28,31-34H2,(H,55,58)
InChIKeyMQSWTEFJZXAIPH-UHFFFAOYSA-N
MW959.27 g/mol
LogP15.02
Rot. Bonds17

About 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

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 (PubChem CID 170671997) has the molecular formula C54H42N2O5S5 and a molecular weight of 959.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-(3-dibenzothiophen-4-ylphenyl)sulfanyl-2-[(3-dibenzothiophen-4-ylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate
PubChem CID170671997
Molecular FormulaC54H42N2O5S5
Molecular Weight959.27 g/mol
Exact Mass958.17
IUPAC Name2-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-(3-dibenzothiophen-4-ylphenyl)sulfanyl-2-[(3-dibenzothiophen-4-ylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)OCC(CSc1cccc(-c2cccc3c2sc2ccccc23)c1)(CSc1cccc(-c2cccc3c2sc2ccccc23)c1)CSc1nc2ccccc2o1
InChIInChI=1S/C54H42N2O5S5/c1-2-49(57)59-28-27-55-52(58)60-31-54(34-64-53-56-45-23-5-6-24-46(45)61-53,32-62-37-15-9-13-35(29-37)39-19-11-21-43-41-17-3-7-25-47(41)65-50(39)43)33-63-38-16-10-14-36(30-38)40-20-12-22-44-42-18-4-8-26-48(42)66-51(40)44/h2-26,29-30H,1,27-28,31-34H2,(H,55,58)
InChIKeyMQSWTEFJZXAIPH-UHFFFAOYSA-N
XLogP15.02
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.27
LogP ≤ 515.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[[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
2-[[2-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4-thianthren-1-ylphenyl)sulfanylmethyl]butoxy]carbonylamino]ethyl prop-2-enoate
CID 176804801
2-(7-dibenzothiophen-4-ylnaphthalen-2-yl)-1,3-benzoxazole
CID 67888376
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
[7-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate
CID 164944909
2-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole
CID 67888381
2,5-bis(3-dibenzothiophen-4-ylphenyl)-1,3,4-oxadiazole
CID 70332108
17-(3-dibenzothiophen-4-ylphenyl)-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene
CID 162489714
2-[4-[6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 155356881
2,9-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]quinoxaline
CID 134273503
2,3-bis(dibenzothiophen-4-ylsulfanyl)propyl prop-2-enoate
CID 153327392

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCCNC(=O)OCC(CSc1cccc(-c2cccc3c2sc2ccccc23)c1)(CSc1cccc(-c2cccc3c2sc2ccccc23)c1)CSc1nc2ccccc2o1.
What is the InChIKey of 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?
The InChIKey is MQSWTEFJZXAIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N2O5S5/c1-2-49(57)59-28-27-55-52(58)60-31-54(34-64-53-56-45-23-5-6-24-46(45)61-53,32-62-37-15-9-13-35(29-37)39-19-11-21-43-41-17-3-7-25-47(41)65-50(39)43)33-63-38-16-10-14-36(30-38)40-20-12-22-44-42-18-4-8-26-48(42)66-51(40)44/h2-26,29-30H,1,27-28,31-34H2,(H,55,58).
What are the key properties of 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?
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 has a molecular weight of 959.27 g/mol, XLogP of 15.02, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170671997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).