ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate

C34H30FN3O5S — CID 22187485

IUPACethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccccc3F)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C34H30FN3O5S/c1-3-43-34(42)24-13-15-26(16-14-24)36-31(39)22(2)44-28-19-17-27(18-20-28)37-33(41)30(21-25-11-7-8-12-29(25)35)38-32(40)23-9-5-4-6-10-23/h4-22H,3H2,1-2H3,(H,36,39)(H,37,41)(H,38,40)/b30-21-
InChIKeyXBYFLYWEYQQSKX-OFWBYEQRSA-N
MW611.70 g/mol
LogP6.53
Rot. Bonds11

About ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate

ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate (PubChem CID 22187485) has the molecular formula C34H30FN3O5S and a molecular weight of 611.70 g/mol. Its IUPAC name is ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
PubChem CID22187485
Molecular FormulaC34H30FN3O5S
Molecular Weight611.70 g/mol
Exact Mass611.19
IUPAC Nameethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccccc3F)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C34H30FN3O5S/c1-3-43-34(42)24-13-15-26(16-14-24)36-31(39)22(2)44-28-19-17-27(18-20-28)37-33(41)30(21-25-11-7-8-12-29(25)35)38-32(40)23-9-5-4-6-10-23/h4-22H,3H2,1-2H3,(H,36,39)(H,37,41)(H,38,40)/b30-21-
InChIKeyXBYFLYWEYQQSKX-OFWBYEQRSA-N
XLogP6.53
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate (CID 22187485) is ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccccc3F)NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The InChIKey is XBYFLYWEYQQSKX-OFWBYEQRSA-N. The full InChI is InChI=1S/C34H30FN3O5S/c1-3-43-34(42)24-13-15-26(16-14-24)36-31(39)22(2)44-28-19-17-27(18-20-28)37-33(41)30(21-25-11-7-8-12-29(25)35)38-32(40)23-9-5-4-6-10-23/h4-22H,3H2,1-2H3,(H,36,39)(H,37,41)(H,38,40)/b30-21-.
What are the key properties of ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate has a molecular weight of 611.70 g/mol, XLogP of 6.53, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 22187485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).