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

C18H11ClN2O6S — CID 58631939

IUPAC(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(5-nitrofuran-2-carbonyl)amino]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(-c2ccccc2Cl)s1)NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H11ClN2O6S/c19-12-4-2-1-3-11(12)15-7-5-10(28-15)9-13(18(23)24)20-17(22)14-6-8-16(27-14)21(25)26/h1-9H,(H,20,22)(H,23,24)/b13-9-
InChIKeyDAGFDUJQHQEOCM-LCYFTJDESA-N
MW418.81 g/mol
LogP4.43
Rot. Bonds6

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

(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(5-nitrofuran-2-carbonyl)amino]prop-2-enoic acid (PubChem CID 58631939) has the molecular formula C18H11ClN2O6S and a molecular weight of 418.81 g/mol. Its IUPAC name is (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(5-nitrofuran-2-carbonyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(5-nitrofuran-2-carbonyl)amino]prop-2-enoic acid
PubChem CID58631939
Molecular FormulaC18H11ClN2O6S
Molecular Weight418.81 g/mol
Exact Mass418.00
IUPAC Name(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(5-nitrofuran-2-carbonyl)amino]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(-c2ccccc2Cl)s1)NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H11ClN2O6S/c19-12-4-2-1-3-11(12)15-7-5-10(28-15)9-13(18(23)24)20-17(22)14-6-8-16(27-14)21(25)26/h1-9H,(H,20,22)(H,23,24)/b13-9-
InChIKeyDAGFDUJQHQEOCM-LCYFTJDESA-N
XLogP4.43
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.81
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[(2-chlorobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 22148254
(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid
CID 22148312
(E)-2-[(3-bromobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 22148550
(E)-2-[(5-nitrofuran-2-carbonyl)amino]-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 22148599
methyl (Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoate
CID 58631845
(Z)-2-benzamido-3-[5-(2-cyanophenyl)thiophen-2-yl]prop-2-enoic acid
CID 58631970
3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoic acid
CID 58586060
2-(2-chlorophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene
CID 115347730
methyl 2-[[(E)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]acetate
CID 22148097
N-(6-chloro-2-pyridinyl)-5-nitrofuran-2-carboxamide
CID 115683192
methyl 3-[[(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoyl]amino]propanoate
CID 58586038
N-(2-bromo-3-chlorophenyl)-5-nitrofuran-2-carboxamide
CID 103479831

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(5-nitrofuran-2-carbonyl)amino]prop-2-enoic acid?
The IUPAC name of (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(5-nitrofuran-2-carbonyl)amino]prop-2-enoic acid (CID 58631939) is (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(5-nitrofuran-2-carbonyl)amino]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(5-nitrofuran-2-carbonyl)amino]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(5-nitrofuran-2-carbonyl)amino]prop-2-enoic acid is O=C(O)/C(=C/c1ccc(-c2ccccc2Cl)s1)NC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(5-nitrofuran-2-carbonyl)amino]prop-2-enoic acid?
The InChIKey is DAGFDUJQHQEOCM-LCYFTJDESA-N. The full InChI is InChI=1S/C18H11ClN2O6S/c19-12-4-2-1-3-11(12)15-7-5-10(28-15)9-13(18(23)24)20-17(22)14-6-8-16(27-14)21(25)26/h1-9H,(H,20,22)(H,23,24)/b13-9-.
What are the key properties of (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(5-nitrofuran-2-carbonyl)amino]prop-2-enoic acid?
(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(5-nitrofuran-2-carbonyl)amino]prop-2-enoic acid has a molecular weight of 418.81 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(5-nitrofuran-2-carbonyl)amino]prop-2-enoic acid is sourced from PubChem (CID 58631939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).