(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid

C20H16ClNO4S — CID 22148312

IUPAC(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid
SMILESCc1cc(C(=O)N/C(=C\c2ccc(-c3ccccc3Cl)s2)C(=O)O)c(C)o1
InChIInChI=1S/C20H16ClNO4S/c1-11-9-15(12(2)26-11)19(23)22-17(20(24)25)10-13-7-8-18(27-13)14-5-3-4-6-16(14)21/h3-10H,1-2H3,(H,22,23)(H,24,25)/b17-10-
InChIKeyPLBWDYUPICVQLF-YVLHZVERSA-N
MW401.87 g/mol
LogP5.13
Rot. Bonds5

About (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid

(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid (PubChem CID 22148312) has the molecular formula C20H16ClNO4S and a molecular weight of 401.87 g/mol. Its IUPAC name is (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid
PubChem CID22148312
Molecular FormulaC20H16ClNO4S
Molecular Weight401.87 g/mol
Exact Mass401.05
IUPAC Name(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid
SMILESCc1cc(C(=O)N/C(=C\c2ccc(-c3ccccc3Cl)s2)C(=O)O)c(C)o1
InChIInChI=1S/C20H16ClNO4S/c1-11-9-15(12(2)26-11)19(23)22-17(20(24)25)10-13-7-8-18(27-13)14-5-3-4-6-16(14)21/h3-10H,1-2H3,(H,22,23)(H,24,25)/b17-10-
InChIKeyPLBWDYUPICVQLF-YVLHZVERSA-N
XLogP5.13
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.87
LogP ≤ 55.13
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid?
The IUPAC name of (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid (CID 22148312) is (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid is Cc1cc(C(=O)N/C(=C\c2ccc(-c3ccccc3Cl)s2)C(=O)O)c(C)o1.
What is the InChIKey of (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid?
The InChIKey is PLBWDYUPICVQLF-YVLHZVERSA-N. The full InChI is InChI=1S/C20H16ClNO4S/c1-11-9-15(12(2)26-11)19(23)22-17(20(24)25)10-13-7-8-18(27-13)14-5-3-4-6-16(14)21/h3-10H,1-2H3,(H,22,23)(H,24,25)/b17-10-.
What are the key properties of (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid?
(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid has a molecular weight of 401.87 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid is sourced from PubChem (CID 22148312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).