(5-bromothiophen-2-yl)methyl-methyl-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium

C16H19BrN3O2S+ — CID 8971807

IUPAC(5-bromothiophen-2-yl)methyl-methyl-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
SMILESCNC(=O)c1cccc(NC(=O)C[NH+](C)Cc2ccc(Br)s2)c1
InChIInChI=1S/C16H18BrN3O2S/c1-18-16(22)11-4-3-5-12(8-11)19-15(21)10-20(2)9-13-6-7-14(17)23-13/h3-8H,9-10H2,1-2H3,(H,18,22)(H,19,21)/p+1
InChIKeyIMNUHTIIOHBGAE-UHFFFAOYSA-O
MW397.32 g/mol
LogP1.52
Rot. Bonds6

About (5-bromothiophen-2-yl)methyl-methyl-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium

(5-bromothiophen-2-yl)methyl-methyl-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium (PubChem CID 8971807) has the molecular formula C16H19BrN3O2S+ and a molecular weight of 397.32 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)methyl-methyl-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)methyl-methyl-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
PubChem CID8971807
Molecular FormulaC16H19BrN3O2S+
Molecular Weight397.32 g/mol
Exact Mass396.04
IUPAC Name(5-bromothiophen-2-yl)methyl-methyl-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
SMILESCNC(=O)c1cccc(NC(=O)C[NH+](C)Cc2ccc(Br)s2)c1
InChIInChI=1S/C16H18BrN3O2S/c1-18-16(22)11-4-3-5-12(8-11)19-15(21)10-20(2)9-13-6-7-14(17)23-13/h3-8H,9-10H2,1-2H3,(H,18,22)(H,19,21)/p+1
InChIKeyIMNUHTIIOHBGAE-UHFFFAOYSA-O
XLogP1.52
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromothiophen-2-yl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
CID 9299369
methyl-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-[(4-methylsulfanylphenyl)methyl]azanium
CID 8595235
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8843970
(5-bromothiophen-2-yl)methyl-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9299186
N-methyl-3-(3-oxobutanoylamino)benzamide
CID 18072215
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123043
N-methyl-3-[[2-(methylamino)acetyl]amino]benzamide
CID 54820848
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9003149
3-[[2-(3-bromoanilino)acetyl]amino]-N-methylbenzamide
CID 33159048
3-(3-aminopropanoylamino)-N-methylbenzamide
CID 61258621
[2-(3-acetylanilino)-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium
CID 9057793
(5-bromothiophen-2-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-prop-2-enylazanium
CID 9299824

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)methyl-methyl-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium?
The IUPAC name of (5-bromothiophen-2-yl)methyl-methyl-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium (CID 8971807) is (5-bromothiophen-2-yl)methyl-methyl-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium.
What is the SMILES notation for (5-bromothiophen-2-yl)methyl-methyl-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium?
The canonical SMILES for (5-bromothiophen-2-yl)methyl-methyl-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium is CNC(=O)c1cccc(NC(=O)C[NH+](C)Cc2ccc(Br)s2)c1.
What is the InChIKey of (5-bromothiophen-2-yl)methyl-methyl-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium?
The InChIKey is IMNUHTIIOHBGAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18BrN3O2S/c1-18-16(22)11-4-3-5-12(8-11)19-15(21)10-20(2)9-13-6-7-14(17)23-13/h3-8H,9-10H2,1-2H3,(H,18,22)(H,19,21)/p+1.
What are the key properties of (5-bromothiophen-2-yl)methyl-methyl-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium?
(5-bromothiophen-2-yl)methyl-methyl-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium has a molecular weight of 397.32 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)methyl-methyl-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium is sourced from PubChem (CID 8971807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).