2-[[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide

C33H30N4O6S — CID 21385941

IUPAC2-[[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
SMILESCOc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccccc3C(N)=O)cc2)c1
InChIInChI=1S/C33H30N4O6S/c1-42-24-14-17-29(43-2)22(18-24)19-28(37-32(40)21-8-4-3-5-9-21)33(41)35-23-12-15-25(16-13-23)44-20-30(38)36-27-11-7-6-10-26(27)31(34)39/h3-19H,20H2,1-2H3,(H2,34,39)(H,35,41)(H,36,38)(H,37,40)/b28-19-
InChIKeyDJIORWATYWQVRO-USHMODERSA-N
MW610.69 g/mol
LogP4.94
Rot. Bonds12

About 2-[[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide

2-[[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide (PubChem CID 21385941) has the molecular formula C33H30N4O6S and a molecular weight of 610.69 g/mol. Its IUPAC name is 2-[[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
PubChem CID21385941
Molecular FormulaC33H30N4O6S
Molecular Weight610.69 g/mol
Exact Mass610.19
IUPAC Name2-[[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
SMILESCOc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccccc3C(N)=O)cc2)c1
InChIInChI=1S/C33H30N4O6S/c1-42-24-14-17-29(43-2)22(18-24)19-28(37-32(40)21-8-4-3-5-9-21)33(41)35-23-12-15-25(16-13-23)44-20-30(38)36-27-11-7-6-10-26(27)31(34)39/h3-19H,20H2,1-2H3,(H2,34,39)(H,35,41)(H,36,38)(H,37,40)/b28-19-
InChIKeyDJIORWATYWQVRO-USHMODERSA-N
XLogP4.94
TPSA148.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.69
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385918
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385876
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385911
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385902
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385927
N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385706
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21385937
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307971
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385666
N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385904
4-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 22186748
4-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19308027

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?
The IUPAC name of 2-[[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide (CID 21385941) is 2-[[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide.
What is the SMILES notation for 2-[[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?
The canonical SMILES for 2-[[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide is COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccccc3C(N)=O)cc2)c1.
What is the InChIKey of 2-[[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?
The InChIKey is DJIORWATYWQVRO-USHMODERSA-N. The full InChI is InChI=1S/C33H30N4O6S/c1-42-24-14-17-29(43-2)22(18-24)19-28(37-32(40)21-8-4-3-5-9-21)33(41)35-23-12-15-25(16-13-23)44-20-30(38)36-27-11-7-6-10-26(27)31(34)39/h3-19H,20H2,1-2H3,(H2,34,39)(H,35,41)(H,36,38)(H,37,40)/b28-19-.
What are the key properties of 2-[[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide?
2-[[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide has a molecular weight of 610.69 g/mol, XLogP of 4.94, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 21385941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).