ethane;ethyl (E)-3-[5-benzylsulfanyl-2-[4,5-bis(ethenyl)-2-methoxyanilino]phenyl]prop-2-enoate

C33H41NO3S — CID 144759042

IUPACethane;ethyl (E)-3-[5-benzylsulfanyl-2-[4,5-bis(ethenyl)-2-methoxyanilino]phenyl]prop-2-enoate
SMILESC=Cc1cc(Nc2ccc(SCc3ccccc3)cc2/C=C/C(=O)OCC)c(OC)cc1C=C.CC.CC
InChIInChI=1S/C29H29NO3S.2C2H6/c1-5-22-18-27(28(32-4)19-23(22)6-2)30-26-15-14-25(34-20-21-11-9-8-10-12-21)17-24(26)13-16-29(31)33-7-3;2*1-2/h5-6,8-19,30H,1-2,7,20H2,3-4H3;2*1-2H3/b16-13+;;
InChIKeyFZZYPVLOODCGGS-YNHPUKFJSA-N
MW531.76 g/mol
LogP9.65
Rot. Bonds11

About ethane;ethyl (E)-3-[5-benzylsulfanyl-2-[4,5-bis(ethenyl)-2-methoxyanilino]phenyl]prop-2-enoate

ethane;ethyl (E)-3-[5-benzylsulfanyl-2-[4,5-bis(ethenyl)-2-methoxyanilino]phenyl]prop-2-enoate (PubChem CID 144759042) has the molecular formula C33H41NO3S and a molecular weight of 531.76 g/mol. Its IUPAC name is ethane;ethyl (E)-3-[5-benzylsulfanyl-2-[4,5-bis(ethenyl)-2-methoxyanilino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethane;ethyl (E)-3-[5-benzylsulfanyl-2-[4,5-bis(ethenyl)-2-methoxyanilino]phenyl]prop-2-enoate
PubChem CID144759042
Molecular FormulaC33H41NO3S
Molecular Weight531.76 g/mol
Exact Mass531.28
IUPAC Nameethane;ethyl (E)-3-[5-benzylsulfanyl-2-[4,5-bis(ethenyl)-2-methoxyanilino]phenyl]prop-2-enoate
SMILESC=Cc1cc(Nc2ccc(SCc3ccccc3)cc2/C=C/C(=O)OCC)c(OC)cc1C=C.CC.CC
InChIInChI=1S/C29H29NO3S.2C2H6/c1-5-22-18-27(28(32-4)19-23(22)6-2)30-26-15-14-25(34-20-21-11-9-8-10-12-21)17-24(26)13-16-29(31)33-7-3;2*1-2/h5-6,8-19,30H,1-2,7,20H2,3-4H3;2*1-2H3/b16-13+;;
InChIKeyFZZYPVLOODCGGS-YNHPUKFJSA-N
XLogP9.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.76
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;ethyl (E)-3-[5-benzylsulfanyl-2-[4,5-bis(ethenyl)-2-methoxyanilino]phenyl]prop-2-enoate with MolForge

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Related Compounds

ethyl 3-[5-benzylsulfanyl-2-(2-bromo-4-chloroanilino)phenyl]prop-2-enoate
CID 123782572
ethyl 3-[5-benzylsulfanyl-2-(4-bromo-5-fluoro-2-methoxyanilino)-4-fluorophenyl]prop-2-enoate
CID 123209388
[5-benzylsulfanyl-2-(4-bromo-5-chloro-2-methoxyanilino)phenyl] prop-2-enoate
CID 137366237
ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
CID 10537093
ethyl (Z)-3-(2-benzyl-3-methoxyphenyl)prop-2-enoate
CID 142648708
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid
CID 169480788
ethyl (E)-3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 28689337
ethyl (Z)-3-[3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate
CID 10425877
ethyl 2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methoxyphenyl]prop-2-enoate
CID 142665420
ethyl (E)-3-(2-methoxynaphthalen-1-yl)prop-2-enoate
CID 24905749
ethyl (E)-3-(2-fluoro-3-methoxyphenyl)prop-2-enoate
CID 119086600

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (E)-3-[5-benzylsulfanyl-2-[4,5-bis(ethenyl)-2-methoxyanilino]phenyl]prop-2-enoate?
The IUPAC name of ethane;ethyl (E)-3-[5-benzylsulfanyl-2-[4,5-bis(ethenyl)-2-methoxyanilino]phenyl]prop-2-enoate (CID 144759042) is ethane;ethyl (E)-3-[5-benzylsulfanyl-2-[4,5-bis(ethenyl)-2-methoxyanilino]phenyl]prop-2-enoate.
What is the SMILES notation for ethane;ethyl (E)-3-[5-benzylsulfanyl-2-[4,5-bis(ethenyl)-2-methoxyanilino]phenyl]prop-2-enoate?
The canonical SMILES for ethane;ethyl (E)-3-[5-benzylsulfanyl-2-[4,5-bis(ethenyl)-2-methoxyanilino]phenyl]prop-2-enoate is C=Cc1cc(Nc2ccc(SCc3ccccc3)cc2/C=C/C(=O)OCC)c(OC)cc1C=C.CC.CC.
What is the InChIKey of ethane;ethyl (E)-3-[5-benzylsulfanyl-2-[4,5-bis(ethenyl)-2-methoxyanilino]phenyl]prop-2-enoate?
The InChIKey is FZZYPVLOODCGGS-YNHPUKFJSA-N. The full InChI is InChI=1S/C29H29NO3S.2C2H6/c1-5-22-18-27(28(32-4)19-23(22)6-2)30-26-15-14-25(34-20-21-11-9-8-10-12-21)17-24(26)13-16-29(31)33-7-3;2*1-2/h5-6,8-19,30H,1-2,7,20H2,3-4H3;2*1-2H3/b16-13+;;.
What are the key properties of ethane;ethyl (E)-3-[5-benzylsulfanyl-2-[4,5-bis(ethenyl)-2-methoxyanilino]phenyl]prop-2-enoate?
ethane;ethyl (E)-3-[5-benzylsulfanyl-2-[4,5-bis(ethenyl)-2-methoxyanilino]phenyl]prop-2-enoate has a molecular weight of 531.76 g/mol, XLogP of 9.65, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (E)-3-[5-benzylsulfanyl-2-[4,5-bis(ethenyl)-2-methoxyanilino]phenyl]prop-2-enoate is sourced from PubChem (CID 144759042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).