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

C23H19ClN2O4S — CID 22148097

IUPACmethyl 2-[[(E)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate
SMILESCOC(=O)CNC(=O)/C(=C\c1ccc(-c2ccccc2Cl)s1)NC(=O)c1ccccc1
InChIInChI=1S/C23H19ClN2O4S/c1-30-21(27)14-25-23(29)19(26-22(28)15-7-3-2-4-8-15)13-16-11-12-20(31-16)17-9-5-6-10-18(17)24/h2-13H,14H2,1H3,(H,25,29)(H,26,28)/b19-13+
InChIKeyFBVGWYCTRRLGJZ-CPNJWEJPSA-N
MW454.94 g/mol
LogP4.13
Rot. Bonds7

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

methyl 2-[[(E)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate (PubChem CID 22148097) has the molecular formula C23H19ClN2O4S and a molecular weight of 454.94 g/mol. Its IUPAC name is methyl 2-[[(E)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate
PubChem CID22148097
Molecular FormulaC23H19ClN2O4S
Molecular Weight454.94 g/mol
Exact Mass454.08
IUPAC Namemethyl 2-[[(E)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate
SMILESCOC(=O)CNC(=O)/C(=C\c1ccc(-c2ccccc2Cl)s1)NC(=O)c1ccccc1
InChIInChI=1S/C23H19ClN2O4S/c1-30-21(27)14-25-23(29)19(26-22(28)15-7-3-2-4-8-15)13-16-11-12-20(31-16)17-9-5-6-10-18(17)24/h2-13H,14H2,1H3,(H,25,29)(H,26,28)/b19-13+
InChIKeyFBVGWYCTRRLGJZ-CPNJWEJPSA-N
XLogP4.13
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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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 (Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoate
CID 58631845
3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoic acid
CID 58586060
(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
methyl 3-[[2-benzamido-3-[5-(3-chloroprop-1-en-2-yl)thiophen-2-yl]prop-2-enoyl]amino]propanoate
CID 74063748
chloro 5-[(Z)-2-benzamido-3-oxo-3-(phenacylamino)prop-1-enyl]thiophene-2-carboxylate
CID 163598468
(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid
CID 22148312
(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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate?
The IUPAC name of methyl 2-[[(E)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate (CID 22148097) is methyl 2-[[(E)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(E)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(E)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate is COC(=O)CNC(=O)/C(=C\c1ccc(-c2ccccc2Cl)s1)NC(=O)c1ccccc1.
What is the InChIKey of methyl 2-[[(E)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate?
The InChIKey is FBVGWYCTRRLGJZ-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H19ClN2O4S/c1-30-21(27)14-25-23(29)19(26-22(28)15-7-3-2-4-8-15)13-16-11-12-20(31-16)17-9-5-6-10-18(17)24/h2-13H,14H2,1H3,(H,25,29)(H,26,28)/b19-13+.
What are the key properties of methyl 2-[[(E)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate?
methyl 2-[[(E)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate has a molecular weight of 454.94 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate is sourced from PubChem (CID 22148097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).