(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide

C16H13N3O4S — CID 832076

IUPAC(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESN#Cc1c(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)sc2c1CCCC2
InChIInChI=1S/C16H13N3O4S/c17-9-12-11-3-1-2-4-13(11)24-16(12)18-14(20)7-5-10-6-8-15(23-10)19(21)22/h5-8H,1-4H2,(H,18,20)/b7-5+
InChIKeyDLCANRDCEOGCAO-FNORWQNLSA-N
MW343.36 g/mol
LogP3.65
Rot. Bonds4

About (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide

(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide (PubChem CID 832076) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide
PubChem CID832076
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESN#Cc1c(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)sc2c1CCCC2
InChIInChI=1S/C16H13N3O4S/c17-9-12-11-3-1-2-4-13(11)24-16(12)18-14(20)7-5-10-6-8-15(23-10)19(21)22/h5-8H,1-4H2,(H,18,20)/b7-5+
InChIKeyDLCANRDCEOGCAO-FNORWQNLSA-N
XLogP3.65
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.65
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-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide (CID 832076) is (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide is N#Cc1c(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)sc2c1CCCC2.
What is the InChIKey of (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide?
The InChIKey is DLCANRDCEOGCAO-FNORWQNLSA-N. The full InChI is InChI=1S/C16H13N3O4S/c17-9-12-11-3-1-2-4-13(11)24-16(12)18-14(20)7-5-10-6-8-15(23-10)19(21)22/h5-8H,1-4H2,(H,18,20)/b7-5+.
What are the key properties of (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide?
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide has a molecular weight of 343.36 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 832076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).