(5-bromothiophen-2-yl)methyl-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium

C15H15BrN3OS+ — CID 9299186

IUPAC(5-bromothiophen-2-yl)methyl-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccccc1C#N)Cc1ccc(Br)s1
InChIInChI=1S/C15H14BrN3OS/c1-19(9-12-6-7-14(16)21-12)10-15(20)18-13-5-3-2-4-11(13)8-17/h2-7H,9-10H2,1H3,(H,18,20)/p+1
InChIKeyBNXFZWCEGFCMNS-UHFFFAOYSA-O
MW365.28 g/mol
LogP2.04
Rot. Bonds5

About (5-bromothiophen-2-yl)methyl-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium

(5-bromothiophen-2-yl)methyl-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium (PubChem CID 9299186) has the molecular formula C15H15BrN3OS+ and a molecular weight of 365.28 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)methyl-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)methyl-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium
PubChem CID9299186
Molecular FormulaC15H15BrN3OS+
Molecular Weight365.28 g/mol
Exact Mass364.01
IUPAC Name(5-bromothiophen-2-yl)methyl-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccccc1C#N)Cc1ccc(Br)s1
InChIInChI=1S/C15H14BrN3OS/c1-19(9-12-6-7-14(16)21-12)10-15(20)18-13-5-3-2-4-11(13)8-17/h2-7H,9-10H2,1H3,(H,18,20)/p+1
InChIKeyBNXFZWCEGFCMNS-UHFFFAOYSA-O
XLogP2.04
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028520
(5-bromothiophen-2-yl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
CID 9299369
[2-(2-cyanoanilino)-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium
CID 2658737
[2-(2-cyanoanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 2496920
(2-cyanophenyl)methyl-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium
CID 8789289
[2-(2-cyanoanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2462072
(2R)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2-cyanophenyl)propanamide
CID 9298914
(5-bromothiophen-2-yl)methyl-methyl-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8971807
[2-(2-cyanoanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9431380
2-(5-chlorothiophen-2-yl)-N-(2-cyanophenyl)acetamide
CID 41340467
N-(2-cyanophenyl)-2-(methylamino)acetamide
CID 24697085
N-(2-cyanophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 113244452

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)methyl-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of (5-bromothiophen-2-yl)methyl-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium (CID 9299186) is (5-bromothiophen-2-yl)methyl-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for (5-bromothiophen-2-yl)methyl-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for (5-bromothiophen-2-yl)methyl-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium is C[NH+](CC(=O)Nc1ccccc1C#N)Cc1ccc(Br)s1.
What is the InChIKey of (5-bromothiophen-2-yl)methyl-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium?
The InChIKey is BNXFZWCEGFCMNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14BrN3OS/c1-19(9-12-6-7-14(16)21-12)10-15(20)18-13-5-3-2-4-11(13)8-17/h2-7H,9-10H2,1H3,(H,18,20)/p+1.
What are the key properties of (5-bromothiophen-2-yl)methyl-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium?
(5-bromothiophen-2-yl)methyl-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium has a molecular weight of 365.28 g/mol, XLogP of 2.04, 5 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-(2-cyanoanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9299186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).