(E)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide

C19H13N3O4S — CID 1001073

IUPAC(E)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCc1sc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C19H13N3O4S/c1-12-18(13-5-3-2-4-6-13)15(11-20)19(27-12)21-16(23)9-7-14-8-10-17(26-14)22(24)25/h2-10H,1H3,(H,21,23)/b9-7+
InChIKeyFFLFWZBWKUBEKL-VQHVLOKHSA-N
MW379.40 g/mol
LogP4.75
Rot. Bonds5

About (E)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide

(E)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide (PubChem CID 1001073) has the molecular formula C19H13N3O4S and a molecular weight of 379.40 g/mol. Its IUPAC name is (E)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide
PubChem CID1001073
Molecular FormulaC19H13N3O4S
Molecular Weight379.40 g/mol
Exact Mass379.06
IUPAC Name(E)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCc1sc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C19H13N3O4S/c1-12-18(13-5-3-2-4-6-13)15(11-20)19(27-12)21-16(23)9-7-14-8-10-17(26-14)22(24)25/h2-10H,1H3,(H,21,23)/b9-7+
InChIKeyFFLFWZBWKUBEKL-VQHVLOKHSA-N
XLogP4.75
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 54.75
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide (CID 1001073) is (E)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide is Cc1sc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)c(C#N)c1-c1ccccc1.
What is the InChIKey of (E)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide?
The InChIKey is FFLFWZBWKUBEKL-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H13N3O4S/c1-12-18(13-5-3-2-4-6-13)15(11-20)19(27-12)21-16(23)9-7-14-8-10-17(26-14)22(24)25/h2-10H,1H3,(H,21,23)/b9-7+.
What are the key properties of (E)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide?
(E)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide has a molecular weight of 379.40 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 1001073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).