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

C33H28FN3O5S — CID 22187501

IUPACmethyl 2-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)Sc1ccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C33H28FN3O5S/c1-21(30(38)36-28-15-9-7-13-26(28)33(41)42-2)43-25-18-16-24(17-19-25)35-32(40)29(20-23-12-6-8-14-27(23)34)37-31(39)22-10-4-3-5-11-22/h3-21H,1-2H3,(H,35,40)(H,36,38)(H,37,39)/b29-20-
InChIKeyRGRYFSPRMJPNCE-BRPDVVIDSA-N
MW597.67 g/mol
LogP6.14
Rot. Bonds10

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

methyl 2-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate (PubChem CID 22187501) has the molecular formula C33H28FN3O5S and a molecular weight of 597.67 g/mol. Its IUPAC name is methyl 2-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
PubChem CID22187501
Molecular FormulaC33H28FN3O5S
Molecular Weight597.67 g/mol
Exact Mass597.17
IUPAC Namemethyl 2-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)Sc1ccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C33H28FN3O5S/c1-21(30(38)36-28-15-9-7-13-26(28)33(41)42-2)43-25-18-16-24(17-19-25)35-32(40)29(20-23-12-6-8-14-27(23)34)37-31(39)22-10-4-3-5-11-22/h3-21H,1-2H3,(H,35,40)(H,36,38)(H,37,39)/b29-20-
InChIKeyRGRYFSPRMJPNCE-BRPDVVIDSA-N
XLogP6.14
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.67
LogP ≤ 56.14
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 methyl 2-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The IUPAC name of methyl 2-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate (CID 22187501) is methyl 2-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate.
What is the SMILES notation for methyl 2-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The canonical SMILES for methyl 2-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)C(C)Sc1ccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 2-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
The InChIKey is RGRYFSPRMJPNCE-BRPDVVIDSA-N. The full InChI is InChI=1S/C33H28FN3O5S/c1-21(30(38)36-28-15-9-7-13-26(28)33(41)42-2)43-25-18-16-24(17-19-25)35-32(40)29(20-23-12-6-8-14-27(23)34)37-31(39)22-10-4-3-5-11-22/h3-21H,1-2H3,(H,35,40)(H,36,38)(H,37,39)/b29-20-.
What are the key properties of methyl 2-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate?
methyl 2-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate has a molecular weight of 597.67 g/mol, XLogP of 6.14, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 22187501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).