(Z)-2-benzamido-3-[5-(2-cyanophenyl)thiophen-2-yl]prop-2-enoic acid

C21H14N2O3S — CID 58631970

IUPAC(Z)-2-benzamido-3-[5-(2-cyanophenyl)thiophen-2-yl]prop-2-enoic acid
SMILESN#Cc1ccccc1-c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)O)s1
InChIInChI=1S/C21H14N2O3S/c22-13-15-8-4-5-9-17(15)19-11-10-16(27-19)12-18(21(25)26)23-20(24)14-6-2-1-3-7-14/h1-12H,(H,23,24)(H,25,26)/b18-12-
InChIKeyBKUVQCRYDSLVHG-PDGQHHTCSA-N
MW374.42 g/mol
LogP4.14
Rot. Bonds5

About (Z)-2-benzamido-3-[5-(2-cyanophenyl)thiophen-2-yl]prop-2-enoic acid

(Z)-2-benzamido-3-[5-(2-cyanophenyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 58631970) has the molecular formula C21H14N2O3S and a molecular weight of 374.42 g/mol. Its IUPAC name is (Z)-2-benzamido-3-[5-(2-cyanophenyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-benzamido-3-[5-(2-cyanophenyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID58631970
Molecular FormulaC21H14N2O3S
Molecular Weight374.42 g/mol
Exact Mass374.07
IUPAC Name(Z)-2-benzamido-3-[5-(2-cyanophenyl)thiophen-2-yl]prop-2-enoic acid
SMILESN#Cc1ccccc1-c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)O)s1
InChIInChI=1S/C21H14N2O3S/c22-13-15-8-4-5-9-17(15)19-11-10-16(27-19)12-18(21(25)26)23-20(24)14-6-2-1-3-7-14/h1-12H,(H,23,24)(H,25,26)/b18-12-
InChIKeyBKUVQCRYDSLVHG-PDGQHHTCSA-N
XLogP4.14
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid
CID 22148183
(E)-2-benzamido-3-(5-bromothiophen-2-yl)prop-2-enoic acid
CID 6209940
(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-[(2-chlorobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 22148254
N-[1-[5-(2-aminophenyl)thiophen-2-yl]-3,4-dioxobut-1-en-2-yl]benzamide
CID 76843390
methyl (Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoate
CID 58631845
2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid
CID 4769146
3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoic acid
CID 58586060
methyl 2-[[(E)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate
CID 22148097
(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(5-nitrofuran-2-carbonyl)amino]prop-2-enoic acid
CID 58631939
(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 (Z)-2-benzamido-3-[5-(2-cyanophenyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-benzamido-3-[5-(2-cyanophenyl)thiophen-2-yl]prop-2-enoic acid (CID 58631970) is (Z)-2-benzamido-3-[5-(2-cyanophenyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-benzamido-3-[5-(2-cyanophenyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-benzamido-3-[5-(2-cyanophenyl)thiophen-2-yl]prop-2-enoic acid is N#Cc1ccccc1-c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)O)s1.
What is the InChIKey of (Z)-2-benzamido-3-[5-(2-cyanophenyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is BKUVQCRYDSLVHG-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H14N2O3S/c22-13-15-8-4-5-9-17(15)19-11-10-16(27-19)12-18(21(25)26)23-20(24)14-6-2-1-3-7-14/h1-12H,(H,23,24)(H,25,26)/b18-12-.
What are the key properties of (Z)-2-benzamido-3-[5-(2-cyanophenyl)thiophen-2-yl]prop-2-enoic acid?
(Z)-2-benzamido-3-[5-(2-cyanophenyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 374.42 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-benzamido-3-[5-(2-cyanophenyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 58631970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).