(E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-thiophen-2-ylprop-2-enamide

C16H13NO4S — CID 18076773

IUPAC(E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-thiophen-2-ylprop-2-enamide
SMILESCC(=O)c1cc2c(cc1NC(=O)/C=C/c1cccs1)OCO2
InChIInChI=1S/C16H13NO4S/c1-10(18)12-7-14-15(21-9-20-14)8-13(12)17-16(19)5-4-11-3-2-6-22-11/h2-8H,9H2,1H3,(H,17,19)/b5-4+
InChIKeyWMRKETYSQHJWOY-SNAWJCMRSA-N
MW315.35 g/mol
LogP3.33
Rot. Bonds4

About (E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-thiophen-2-ylprop-2-enamide

(E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 18076773) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is (E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-thiophen-2-ylprop-2-enamide
PubChem CID18076773
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name(E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-thiophen-2-ylprop-2-enamide
SMILESCC(=O)c1cc2c(cc1NC(=O)/C=C/c1cccs1)OCO2
InChIInChI=1S/C16H13NO4S/c1-10(18)12-7-14-15(21-9-20-14)8-13(12)17-16(19)5-4-11-3-2-6-22-11/h2-8H,9H2,1H3,(H,17,19)/b5-4+
InChIKeyWMRKETYSQHJWOY-SNAWJCMRSA-N
XLogP3.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-3-oxoprop-1-enyl]benzoate
CID 18076880
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 8934605
(E)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 29388110
(E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 18198191
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methylthiophene-2-carboxamide
CID 2541719
(E)-N-(2-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 2146472
(E)-N-(2,4-dimethylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 922914
N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 46557481
2-(3-thiophen-2-ylprop-2-enoylamino)benzoic acid
CID 3063368
(Z)-N-(2,3-dimethylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 2163432
N-(2,3-dimethylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 868674
(E)-N-[5-chloro-2-(dimethylamino)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 55336540

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-thiophen-2-ylprop-2-enamide (CID 18076773) is (E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-thiophen-2-ylprop-2-enamide is CC(=O)c1cc2c(cc1NC(=O)/C=C/c1cccs1)OCO2.
What is the InChIKey of (E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is WMRKETYSQHJWOY-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-10(18)12-7-14-15(21-9-20-14)8-13(12)17-16(19)5-4-11-3-2-6-22-11/h2-8H,9H2,1H3,(H,17,19)/b5-4+.
What are the key properties of (E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 315.35 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 18076773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).