2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-(3-thiophen-3-ylphenyl)pent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid

C28H27Cl2NO5S — CID 19073603

IUPAC2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-(3-thiophen-3-ylphenyl)pent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid
SMILESCC(NC(=O)CC(CC(=O)O)C(=O)O)C(/C=C/c1cccc(-c2ccsc2)c1)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H27Cl2NO5S/c1-17(31-26(32)14-23(28(35)36)15-27(33)34)20(12-19-6-8-24(29)25(30)13-19)7-5-18-3-2-4-21(11-18)22-9-10-37-16-22/h2-11,13,16-17,20,23H,12,14-15H2,1H3,(H,31,32)(H,33,34)(H,35,36)/b7-5+
InChIKeyZIVCFVKJVCMZCK-FNORWQNLSA-N
MW560.50 g/mol
LogP6.66
Rot. Bonds12

About 2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-(3-thiophen-3-ylphenyl)pent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid

2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-(3-thiophen-3-ylphenyl)pent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid (PubChem CID 19073603) has the molecular formula C28H27Cl2NO5S and a molecular weight of 560.50 g/mol. Its IUPAC name is 2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-(3-thiophen-3-ylphenyl)pent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-(3-thiophen-3-ylphenyl)pent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid
PubChem CID19073603
Molecular FormulaC28H27Cl2NO5S
Molecular Weight560.50 g/mol
Exact Mass559.10
IUPAC Name2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-(3-thiophen-3-ylphenyl)pent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid
SMILESCC(NC(=O)CC(CC(=O)O)C(=O)O)C(/C=C/c1cccc(-c2ccsc2)c1)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H27Cl2NO5S/c1-17(31-26(32)14-23(28(35)36)15-27(33)34)20(12-19-6-8-24(29)25(30)13-19)7-5-18-3-2-4-21(11-18)22-9-10-37-16-22/h2-11,13,16-17,20,23H,12,14-15H2,1H3,(H,31,32)(H,33,34)(H,35,36)/b7-5+
InChIKeyZIVCFVKJVCMZCK-FNORWQNLSA-N
XLogP6.66
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.50
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-naphthalen-1-ylpent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073581
2-[2-[[4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073585
(3R)-5-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(4-phenylphenyl)butan-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 57205631
2-[(3,4-dichlorophenyl)methylamino]butanedioic acid
CID 82364632
3-[3-(2-methylpropyl)phenyl]thiophene
CID 20771915
(3S)-3-anilino-4-(3,4-dichlorophenyl)butanoic acid
CID 118438240
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307074
2-[(3,4-dichlorophenyl)methyl]propanedioic acid
CID 69044923
4-[1-(3,4-dichlorophenyl)propan-2-yloxy]-4-oxobutanoic acid
CID 11522358
(2R)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]pentanoic acid
CID 107562883
2-[2-[[3-(4-chlorophenyl)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073785
1-(3,4-dichlorophenyl)-3-thiophen-3-ylpropan-2-one
CID 62622132

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-(3-thiophen-3-ylphenyl)pent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-(3-thiophen-3-ylphenyl)pent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid (CID 19073603) is 2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-(3-thiophen-3-ylphenyl)pent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-(3-thiophen-3-ylphenyl)pent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-(3-thiophen-3-ylphenyl)pent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid is CC(NC(=O)CC(CC(=O)O)C(=O)O)C(/C=C/c1cccc(-c2ccsc2)c1)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-(3-thiophen-3-ylphenyl)pent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid?
The InChIKey is ZIVCFVKJVCMZCK-FNORWQNLSA-N. The full InChI is InChI=1S/C28H27Cl2NO5S/c1-17(31-26(32)14-23(28(35)36)15-27(33)34)20(12-19-6-8-24(29)25(30)13-19)7-5-18-3-2-4-21(11-18)22-9-10-37-16-22/h2-11,13,16-17,20,23H,12,14-15H2,1H3,(H,31,32)(H,33,34)(H,35,36)/b7-5+.
What are the key properties of 2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-(3-thiophen-3-ylphenyl)pent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid?
2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-(3-thiophen-3-ylphenyl)pent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid has a molecular weight of 560.50 g/mol, XLogP of 6.66, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(E)-3-[(3,4-dichlorophenyl)methyl]-5-(3-thiophen-3-ylphenyl)pent-4-en-2-yl]amino]-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 19073603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).