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

C36H31N3O5S3 — CID 19053085

IUPACmethyl 2-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-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/c2ccsc2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C36H31N3O5S3/c1-22-12-14-25(15-13-22)29-21-46-35(31(29)36(43)44-3)39-32(40)23(2)47-28-11-7-10-27(19-28)37-34(42)30(18-24-16-17-45-20-24)38-33(41)26-8-5-4-6-9-26/h4-21,23H,1-3H3,(H,37,42)(H,38,41)(H,39,40)/b30-18-
InChIKeyIEDFATRTNMWSOF-YKQZZPSBSA-N
MW681.86 g/mol
LogP8.10
Rot. Bonds11

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

methyl 2-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 19053085) has the molecular formula C36H31N3O5S3 and a molecular weight of 681.86 g/mol. Its IUPAC name is methyl 2-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID19053085
Molecular FormulaC36H31N3O5S3
Molecular Weight681.86 g/mol
Exact Mass681.14
IUPAC Namemethyl 2-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-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/c2ccsc2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C36H31N3O5S3/c1-22-12-14-25(15-13-22)29-21-46-35(31(29)36(43)44-3)39-32(40)23(2)47-28-11-7-10-27(19-28)37-34(42)30(18-24-16-17-45-20-24)38-33(41)26-8-5-4-6-9-26/h4-21,23H,1-3H3,(H,37,42)(H,38,41)(H,39,40)/b30-18-
InChIKeyIEDFATRTNMWSOF-YKQZZPSBSA-N
XLogP8.10
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.86
LogP ≤ 58.10
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'}

Analyze methyl 2-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate with MolForge

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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-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19054273
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
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-[[(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
N-[(Z)-3-[3-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19311953
methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19322295
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
methyl 2-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19052392
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
methyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19052887
ethyl 2-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 19053097

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 19053085) is methyl 2-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-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-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-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/c2ccsc2)NC(=O)c2ccccc2)c1.
What is the InChIKey of methyl 2-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is IEDFATRTNMWSOF-YKQZZPSBSA-N. The full InChI is InChI=1S/C36H31N3O5S3/c1-22-12-14-25(15-13-22)29-21-46-35(31(29)36(43)44-3)39-32(40)23(2)47-28-11-7-10-27(19-28)37-34(42)30(18-24-16-17-45-20-24)38-33(41)26-8-5-4-6-9-26/h4-21,23H,1-3H3,(H,37,42)(H,38,41)(H,39,40)/b30-18-.
What are the key properties of methyl 2-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
methyl 2-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 681.86 g/mol, XLogP of 8.10, 11 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-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19053085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).