(E)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide

C23H20N2O5S — CID 24613793

IUPAC(E)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
SMILESCc1ccc(C(NC(=O)/C=C/c2cc([N+](=O)[O-])cc3c2OCOC3)c2cccs2)cc1
InChIInChI=1S/C23H20N2O5S/c1-15-4-6-16(7-5-15)22(20-3-2-10-31-20)24-21(26)9-8-17-11-19(25(27)28)12-18-13-29-14-30-23(17)18/h2-12,22H,13-14H2,1H3,(H,24,26)/b9-8+
InChIKeyITPPZYCQYJXGRL-CMDGGOBGSA-N
MW436.49 g/mol
LogP4.75
Rot. Bonds6

About (E)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide

(E)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide (PubChem CID 24613793) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is (E)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
PubChem CID24613793
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Name(E)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
SMILESCc1ccc(C(NC(=O)/C=C/c2cc([N+](=O)[O-])cc3c2OCOC3)c2cccs2)cc1
InChIInChI=1S/C23H20N2O5S/c1-15-4-6-16(7-5-15)22(20-3-2-10-31-20)24-21(26)9-8-17-11-19(25(27)28)12-18-13-29-14-30-23(17)18/h2-12,22H,13-14H2,1H3,(H,24,26)/b9-8+
InChIKeyITPPZYCQYJXGRL-CMDGGOBGSA-N
XLogP4.75
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
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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Related Compounds

(E)-N-[(1R)-1-(4-methylphenyl)propyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9091069
(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-phenylprop-2-enamide
CID 26687610
(E)-N-methyl-N-[(4-methylphenyl)methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 18092998
(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 8529568
(E)-N-(3-ethylphenyl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 26691350
(E)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9069589
(E)-N-[2-[di(propan-2-yl)amino]ethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 24654823
(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(4-phenylbutyl)prop-2-enamide
CID 24563609
(E)-N-[(2-fluorophenyl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9091250
(E)-N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 51727275
(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 17450696
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 55389512

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide (CID 24613793) is (E)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide is Cc1ccc(C(NC(=O)/C=C/c2cc([N+](=O)[O-])cc3c2OCOC3)c2cccs2)cc1.
What is the InChIKey of (E)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The InChIKey is ITPPZYCQYJXGRL-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-15-4-6-16(7-5-15)22(20-3-2-10-31-20)24-21(26)9-8-17-11-19(25(27)28)12-18-13-29-14-30-23(17)18/h2-12,22H,13-14H2,1H3,(H,24,26)/b9-8+.
What are the key properties of (E)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
(E)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide has a molecular weight of 436.49 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide is sourced from PubChem (CID 24613793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).