(E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide

C17H15ClN2O5S — CID 9087906

IUPAC(E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)/C=C/c1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C17H15ClN2O5S/c1-19(8-14-3-4-15(18)26-14)16(21)5-2-11-6-13(20(22)23)7-12-9-24-10-25-17(11)12/h2-7H,8-10H2,1H3/b5-2+
InChIKeyLNTYBERCJKEZBK-GORDUTHDSA-N
MW394.84 g/mol
LogP3.85
Rot. Bonds5

About (E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide

(E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide (PubChem CID 9087906) has the molecular formula C17H15ClN2O5S and a molecular weight of 394.84 g/mol. Its IUPAC name is (E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
PubChem CID9087906
Molecular FormulaC17H15ClN2O5S
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC Name(E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)/C=C/c1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C17H15ClN2O5S/c1-19(8-14-3-4-15(18)26-14)16(21)5-2-11-6-13(20(22)23)7-12-9-24-10-25-17(11)12/h2-7H,8-10H2,1H3/b5-2+
InChIKeyLNTYBERCJKEZBK-GORDUTHDSA-N
XLogP3.85
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 53.85
H-Bond Donors ≤ 50
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-methyl-N-[(4-methylphenyl)methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 18092998
(E)-N-[(2-fluorophenyl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9091250
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9089677
(E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 18168457
(E)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9069589
(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-phenylprop-2-enamide
CID 26687610
1-[(5-chlorothiophen-2-yl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium
CID 9261828
(E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 9107617
(E)-N-[2-[di(propan-2-yl)amino]ethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 24654823
(E)-N-(3-ethylphenyl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 26691350
(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-(2-phenylsulfanylethyl)prop-2-enamide
CID 8529568

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide (CID 9087906) is (E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide is CN(Cc1ccc(Cl)s1)C(=O)/C=C/c1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of (E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The InChIKey is LNTYBERCJKEZBK-GORDUTHDSA-N. The full InChI is InChI=1S/C17H15ClN2O5S/c1-19(8-14-3-4-15(18)26-14)16(21)5-2-11-6-13(20(22)23)7-12-9-24-10-25-17(11)12/h2-7H,8-10H2,1H3/b5-2+.
What are the key properties of (E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
(E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide has a molecular weight of 394.84 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide is sourced from PubChem (CID 9087906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).