(5-bromothiophen-2-yl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-prop-2-enylazanium

C18H19BrN3OS+ — CID 9055774

IUPAC(5-bromothiophen-2-yl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-prop-2-enylazanium
SMILESC=CC[NH+](CC(=O)Nc1ccc(CC#N)cc1)Cc1ccc(Br)s1
InChIInChI=1S/C18H18BrN3OS/c1-2-11-22(12-16-7-8-17(19)24-16)13-18(23)21-15-5-3-14(4-6-15)9-10-20/h2-8H,1,9,11-13H2,(H,21,23)/p+1
InChIKeyOVOCDSMAEPMZEB-UHFFFAOYSA-O
MW405.34 g/mol
LogP2.79
Rot. Bonds8

About (5-bromothiophen-2-yl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-prop-2-enylazanium

(5-bromothiophen-2-yl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-prop-2-enylazanium (PubChem CID 9055774) has the molecular formula C18H19BrN3OS+ and a molecular weight of 405.34 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-prop-2-enylazanium.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-prop-2-enylazanium
PubChem CID9055774
Molecular FormulaC18H19BrN3OS+
Molecular Weight405.34 g/mol
Exact Mass404.04
IUPAC Name(5-bromothiophen-2-yl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-prop-2-enylazanium
SMILESC=CC[NH+](CC(=O)Nc1ccc(CC#N)cc1)Cc1ccc(Br)s1
InChIInChI=1S/C18H18BrN3OS/c1-2-11-22(12-16-7-8-17(19)24-16)13-18(23)21-15-5-3-14(4-6-15)9-10-20/h2-8H,1,9,11-13H2,(H,21,23)/p+1
InChIKeyOVOCDSMAEPMZEB-UHFFFAOYSA-O
XLogP2.79
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-bromothiophen-2-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-prop-2-enylazanium
CID 9299824
[2-(4-carbamoylanilino)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-prop-2-enylazanium
CID 9298328
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 9059056
N-[4-(cyanomethyl)phenyl]-2-(prop-2-enylamino)acetamide
CID 78911112
5-bromo-N-[4-(cyanomethyl)phenyl]pentanamide
CID 107908863
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
(5-bromothiophen-2-yl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
CID 9299369
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9040901
N-[4-(cyanomethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8956965
N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide
CID 55021427
N-[4-(cyanomethyl)phenyl]-3,3,3-trifluoropropanamide
CID 60731315
2-(5-bromothiophen-2-yl)-N-[4-(2-hydroxyethyl)phenyl]acetamide
CID 111335516

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-prop-2-enylazanium?
The IUPAC name of (5-bromothiophen-2-yl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-prop-2-enylazanium (CID 9055774) is (5-bromothiophen-2-yl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-prop-2-enylazanium.
What is the SMILES notation for (5-bromothiophen-2-yl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-prop-2-enylazanium?
The canonical SMILES for (5-bromothiophen-2-yl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-prop-2-enylazanium is C=CC[NH+](CC(=O)Nc1ccc(CC#N)cc1)Cc1ccc(Br)s1.
What is the InChIKey of (5-bromothiophen-2-yl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-prop-2-enylazanium?
The InChIKey is OVOCDSMAEPMZEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18BrN3OS/c1-2-11-22(12-16-7-8-17(19)24-16)13-18(23)21-15-5-3-14(4-6-15)9-10-20/h2-8H,1,9,11-13H2,(H,21,23)/p+1.
What are the key properties of (5-bromothiophen-2-yl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-prop-2-enylazanium?
(5-bromothiophen-2-yl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-prop-2-enylazanium has a molecular weight of 405.34 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-prop-2-enylazanium is sourced from PubChem (CID 9055774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).