(E)-3-(4-bromothiophen-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide

C13H11BrN2OS — CID 75407879

IUPAC(E)-3-(4-bromothiophen-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cc(Br)cs1)NCc1ccccn1
InChIInChI=1S/C13H11BrN2OS/c14-10-7-12(18-9-10)4-5-13(17)16-8-11-3-1-2-6-15-11/h1-7,9H,8H2,(H,16,17)/b5-4+
InChIKeyNMVJMLDOEZWTGP-SNAWJCMRSA-N
MW323.22 g/mol
LogP3.24
Rot. Bonds4

About (E)-3-(4-bromothiophen-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide

(E)-3-(4-bromothiophen-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 75407879) has the molecular formula C13H11BrN2OS and a molecular weight of 323.22 g/mol. Its IUPAC name is (E)-3-(4-bromothiophen-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromothiophen-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
PubChem CID75407879
Molecular FormulaC13H11BrN2OS
Molecular Weight323.22 g/mol
Exact Mass321.98
IUPAC Name(E)-3-(4-bromothiophen-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cc(Br)cs1)NCc1ccccn1
InChIInChI=1S/C13H11BrN2OS/c14-10-7-12(18-9-10)4-5-13(17)16-8-11-3-1-2-6-15-11/h1-7,9H,8H2,(H,16,17)/b5-4+
InChIKeyNMVJMLDOEZWTGP-SNAWJCMRSA-N
XLogP3.24
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-bromophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 9414496
(E)-N-(pyridin-2-ylmethyl)but-2-enamide
CID 110459675
(E)-3-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 886894
3-(4-tert-butylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 2929509
(E)-3-(3-amino-4-methylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 39366180
N-(pyridin-2-ylmethyl)hexa-2,4-dienamide
CID 76860381
(E)-3-(2-cyanophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 36714034
(E)-3-(3,4-diethoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 30878649
(E)-3-[4-(difluoromethoxy)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 8895534
2-(6-bromoindol-1-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 29132462
(E)-3-(3-bromophenyl)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]prop-2-enamide
CID 46467219
2-(4-bromophenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 842504

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromothiophen-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-bromothiophen-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 75407879) is (E)-3-(4-bromothiophen-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromothiophen-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromothiophen-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1cc(Br)cs1)NCc1ccccn1.
What is the InChIKey of (E)-3-(4-bromothiophen-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The InChIKey is NMVJMLDOEZWTGP-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H11BrN2OS/c14-10-7-12(18-9-10)4-5-13(17)16-8-11-3-1-2-6-15-11/h1-7,9H,8H2,(H,16,17)/b5-4+.
What are the key properties of (E)-3-(4-bromothiophen-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
(E)-3-(4-bromothiophen-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 323.22 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromothiophen-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 75407879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).