(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)-N-methylprop-2-enamide

C16H14BrNO3S — CID 30549045

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)-N-methylprop-2-enamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C16H14BrNO3S/c1-18(16(19)7-4-12-3-6-15(17)22-12)9-11-2-5-13-14(8-11)21-10-20-13/h2-8H,9-10H2,1H3/b7-4+
InChIKeyBXPSIIVLFJITEV-QPJJXVBHSA-N
MW380.26 g/mol
LogP3.91
Rot. Bonds4

About (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)-N-methylprop-2-enamide

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)-N-methylprop-2-enamide (PubChem CID 30549045) has the molecular formula C16H14BrNO3S and a molecular weight of 380.26 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)-N-methylprop-2-enamide
PubChem CID30549045
Molecular FormulaC16H14BrNO3S
Molecular Weight380.26 g/mol
Exact Mass378.99
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)-N-methylprop-2-enamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C16H14BrNO3S/c1-18(16(19)7-4-12-3-6-15(17)22-12)9-11-2-5-13-14(8-11)21-10-20-13/h2-8H,9-10H2,1H3/b7-4+
InChIKeyBXPSIIVLFJITEV-QPJJXVBHSA-N
XLogP3.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 26444182
(E)-3-(5-bromothiophen-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 51155113
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 30549125
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-N-methylprop-2-enamide
CID 9117658
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30509695
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)-N-methylprop-2-enamide
CID 26444172
5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide
CID 18116239
(E)-3-(5-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylprop-2-enamide
CID 55329737
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
CID 26972753
(E)-3-(5-bromothiophen-2-yl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide
CID 115759827
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 43055213

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)-N-methylprop-2-enamide (CID 30549045) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)-N-methylprop-2-enamide is CN(Cc1ccc2c(c1)OCO2)C(=O)/C=C/c1ccc(Br)s1.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)-N-methylprop-2-enamide?
The InChIKey is BXPSIIVLFJITEV-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H14BrNO3S/c1-18(16(19)7-4-12-3-6-15(17)22-12)9-11-2-5-13-14(8-11)21-10-20-13/h2-8H,9-10H2,1H3/b7-4+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)-N-methylprop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)-N-methylprop-2-enamide has a molecular weight of 380.26 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 30549045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).