methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate

C45H39N3O6S2 — CID 19054273

IUPACmethyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C45H39N3O6S2/c1-29-17-21-33(22-18-29)38-28-55-44(40(38)45(52)53-3)48-41(49)30(2)56-37-16-10-15-35(26-37)46-43(51)39(47-42(50)34-13-8-5-9-14-34)25-31-19-23-36(24-20-31)54-27-32-11-6-4-7-12-32/h4-26,28,30H,27H2,1-3H3,(H,46,51)(H,47,50)(H,48,49)/b39-25-
InChIKeyPYYHBLKPGTVJDU-BZFSWPTRSA-N
MW781.96 g/mol
LogP9.62
Rot. Bonds14

About methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate

methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 19054273) has the molecular formula C45H39N3O6S2 and a molecular weight of 781.96 g/mol. Its IUPAC name is methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID19054273
Molecular FormulaC45H39N3O6S2
Molecular Weight781.96 g/mol
Exact Mass781.23
IUPAC Namemethyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C45H39N3O6S2/c1-29-17-21-33(22-18-29)38-28-55-44(40(38)45(52)53-3)48-41(49)30(2)56-37-16-10-15-35(26-37)46-43(51)39(47-42(50)34-13-8-5-9-14-34)25-31-19-23-36(24-20-31)54-27-32-11-6-4-7-12-32/h4-26,28,30H,27H2,1-3H3,(H,46,51)(H,47,50)(H,48,49)/b39-25-
InChIKeyPYYHBLKPGTVJDU-BZFSWPTRSA-N
XLogP9.62
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.96
LogP ≤ 59.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19321701
methyl 2-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19053085
methyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19052557
methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19052788
ethyl 2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19054406
methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19322295
ethyl 2-[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19051700
methyl 2-[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19051435
N-[(E)-3-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19053351
N-[(E)-3-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314558
methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19051303
methyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19052887

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 19054273) is methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)c1.
What is the InChIKey of methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is PYYHBLKPGTVJDU-BZFSWPTRSA-N. The full InChI is InChI=1S/C45H39N3O6S2/c1-29-17-21-33(22-18-29)38-28-55-44(40(38)45(52)53-3)48-41(49)30(2)56-37-16-10-15-35(26-37)46-43(51)39(47-42(50)34-13-8-5-9-14-34)25-31-19-23-36(24-20-31)54-27-32-11-6-4-7-12-32/h4-26,28,30H,27H2,1-3H3,(H,46,51)(H,47,50)(H,48,49)/b39-25-.
What are the key properties of methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 781.96 g/mol, XLogP of 9.62, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19054273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).