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

C24H21ClN2O4S — CID 58586038

IUPACmethyl 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)/C(=C/c1ccc(-c2ccccc2Cl)s1)NC(=O)c1ccccc1
InChIInChI=1S/C24H21ClN2O4S/c1-31-22(28)13-14-26-24(30)20(27-23(29)16-7-3-2-4-8-16)15-17-11-12-21(32-17)18-9-5-6-10-19(18)25/h2-12,15H,13-14H2,1H3,(H,26,30)(H,27,29)/b20-15-
InChIKeyKMIUDUXKFRAKGF-HKWRFOASSA-N
MW468.96 g/mol
LogP4.52
Rot. Bonds8

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

methyl 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoate (PubChem CID 58586038) has the molecular formula C24H21ClN2O4S and a molecular weight of 468.96 g/mol. Its IUPAC name is methyl 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoate
PubChem CID58586038
Molecular FormulaC24H21ClN2O4S
Molecular Weight468.96 g/mol
Exact Mass468.09
IUPAC Namemethyl 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)/C(=C/c1ccc(-c2ccccc2Cl)s1)NC(=O)c1ccccc1
InChIInChI=1S/C24H21ClN2O4S/c1-31-22(28)13-14-26-24(30)20(27-23(29)16-7-3-2-4-8-16)15-17-11-12-21(32-17)18-9-5-6-10-19(18)25/h2-12,15H,13-14H2,1H3,(H,26,30)(H,27,29)/b20-15-
InChIKeyKMIUDUXKFRAKGF-HKWRFOASSA-N
XLogP4.52
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoate with MolForge

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Related Compounds

methyl 2-[[(E)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate
CID 22148097
3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoic acid
CID 58586060
methyl (Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoate
CID 58631845
methyl 3-[[2-benzamido-3-[5-(3-chloroprop-1-en-2-yl)thiophen-2-yl]prop-2-enoyl]amino]propanoate
CID 74063748
(E)-2-[(2-chlorobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 22148254
(E)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid
CID 22148183
(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
(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid
CID 22148312
methyl 3-[[(E)-2,3-diphenylprop-2-enoyl]amino]propanoate
CID 102534464
N-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 139228872
(Z)-2-benzamido-3-[5-(2-cyanophenyl)thiophen-2-yl]prop-2-enoic acid
CID 58631970

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoate?
The IUPAC name of methyl 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoate (CID 58586038) is methyl 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoate is COC(=O)CCNC(=O)/C(=C/c1ccc(-c2ccccc2Cl)s1)NC(=O)c1ccccc1.
What is the InChIKey of methyl 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoate?
The InChIKey is KMIUDUXKFRAKGF-HKWRFOASSA-N. The full InChI is InChI=1S/C24H21ClN2O4S/c1-31-22(28)13-14-26-24(30)20(27-23(29)16-7-3-2-4-8-16)15-17-11-12-21(32-17)18-9-5-6-10-19(18)25/h2-12,15H,13-14H2,1H3,(H,26,30)(H,27,29)/b20-15-.
What are the key properties of methyl 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoate?
methyl 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoate has a molecular weight of 468.96 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 58586038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).