(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide

C22H18N2O5S — CID 39708976

IUPAC(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])N(Cc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H18N2O5S/c25-22(10-7-16-4-1-2-6-19(16)24(26)27)23(15-18-5-3-13-30-18)17-8-9-20-21(14-17)29-12-11-28-20/h1-10,13-14H,11-12,15H2/b10-7+
InChIKeyNINSAVSFMQVODQ-JXMROGBWSA-N
MW422.46 g/mol
LogP4.67
Rot. Bonds6

About (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 39708976) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID39708976
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])N(Cc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H18N2O5S/c25-22(10-7-16-4-1-2-6-19(16)24(26)27)23(15-18-5-3-13-30-18)17-8-9-20-21(14-17)29-12-11-28-20/h1-10,13-14H,11-12,15H2/b10-7+
InChIKeyNINSAVSFMQVODQ-JXMROGBWSA-N
XLogP4.67
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 18224661
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 39708928
[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 29170449
[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 29465961
2-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 27995034
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)quinoxaline-2-carboxamide
CID 9119832
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 75429808
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-morpholin-4-ium-4-yl-N-(thiophen-2-ylmethyl)acetamide
CID 8009424
[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 29351303
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(9-oxoacridin-10-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 30019003
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 67516260
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitrophenoxy)-N-[(E)-3-phenylprop-2-enyl]acetamide
CID 39708384

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 39708976) is (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccccc1[N+](=O)[O-])N(Cc1cccs1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is NINSAVSFMQVODQ-JXMROGBWSA-N. The full InChI is InChI=1S/C22H18N2O5S/c25-22(10-7-16-4-1-2-6-19(16)24(26)27)23(15-18-5-3-13-30-18)17-8-9-20-21(14-17)29-12-11-28-20/h1-10,13-14H,11-12,15H2/b10-7+.
What are the key properties of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 422.46 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-nitrophenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 39708976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).