3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoic acid

C23H19ClN2O4S — CID 58586060

IUPAC3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)/C(=C/c1ccc(-c2ccccc2Cl)s1)NC(=O)c1ccccc1
InChIInChI=1S/C23H19ClN2O4S/c24-18-9-5-4-8-17(18)20-11-10-16(31-20)14-19(23(30)25-13-12-21(27)28)26-22(29)15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H,25,30)(H,26,29)(H,27,28)/b19-14-
InChIKeyWURFDDLFSXSBHT-RGEXLXHISA-N
MW454.94 g/mol
LogP4.43
Rot. Bonds8

About 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoic acid

3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoic acid (PubChem CID 58586060) has the molecular formula C23H19ClN2O4S and a molecular weight of 454.94 g/mol. Its IUPAC name is 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoic acid
PubChem CID58586060
Molecular FormulaC23H19ClN2O4S
Molecular Weight454.94 g/mol
Exact Mass454.08
IUPAC Name3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)/C(=C/c1ccc(-c2ccccc2Cl)s1)NC(=O)c1ccccc1
InChIInChI=1S/C23H19ClN2O4S/c24-18-9-5-4-8-17(18)20-11-10-16(31-20)14-19(23(30)25-13-12-21(27)28)26-22(29)15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H,25,30)(H,26,29)(H,27,28)/b19-14-
InChIKeyWURFDDLFSXSBHT-RGEXLXHISA-N
XLogP4.43
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoate
CID 58586038
methyl 2-[[(E)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate
CID 22148097
methyl (Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoate
CID 58631845
(E)-2-[(2-chlorobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 22148254
(E)-2-[(3-bromobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 22148550
(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid
CID 58631892
(E)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid
CID 22148183
methyl 3-[[2-benzamido-3-[5-(3-chloroprop-1-en-2-yl)thiophen-2-yl]prop-2-enoyl]amino]propanoate
CID 74063748
(Z)-2-benzamido-3-[5-(2-cyanophenyl)thiophen-2-yl]prop-2-enoic acid
CID 58631970
N-[1-[5-(2-aminophenyl)thiophen-2-yl]-3,4-dioxobut-1-en-2-yl]benzamide
CID 76843390
3-[[2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 3095002
(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid
CID 22148312

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoic acid (CID 58586060) is 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoic acid is O=C(O)CCNC(=O)/C(=C/c1ccc(-c2ccccc2Cl)s1)NC(=O)c1ccccc1.
What is the InChIKey of 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoic acid?
The InChIKey is WURFDDLFSXSBHT-RGEXLXHISA-N. The full InChI is InChI=1S/C23H19ClN2O4S/c24-18-9-5-4-8-17(18)20-11-10-16(31-20)14-19(23(30)25-13-12-21(27)28)26-22(29)15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H,25,30)(H,26,29)(H,27,28)/b19-14-.
What are the key properties of 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoic acid?
3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoic acid has a molecular weight of 454.94 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 58586060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).