benzyl N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate

C18H20BrN3O4S — CID 34655214

IUPACbenzyl N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1ccc(Br)s1
InChIInChI=1S/C18H20BrN3O4S/c1-11(2)15(20-18(25)26-10-12-6-4-3-5-7-12)17(24)22-21-16(23)13-8-9-14(19)27-13/h3-9,11,15H,10H2,1-2H3,(H,20,25)(H,21,23)(H,22,24)/t15-/m0/s1
InChIKeyNSXQICVEJQXMIO-HNNXBMFYSA-N
MW454.35 g/mol
LogP3.22
Rot. Bonds6

About benzyl N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 34655214) has the molecular formula C18H20BrN3O4S and a molecular weight of 454.35 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID34655214
Molecular FormulaC18H20BrN3O4S
Molecular Weight454.35 g/mol
Exact Mass453.04
IUPAC Namebenzyl N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1ccc(Br)s1
InChIInChI=1S/C18H20BrN3O4S/c1-11(2)15(20-18(25)26-10-12-6-4-3-5-7-12)17(24)22-21-16(23)13-8-9-14(19)27-13/h3-9,11,15H,10H2,1-2H3,(H,20,25)(H,21,23)(H,22,24)/t15-/m0/s1
InChIKeyNSXQICVEJQXMIO-HNNXBMFYSA-N
XLogP3.22
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 34655214) is benzyl N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1ccc(Br)s1.
What is the InChIKey of benzyl N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NSXQICVEJQXMIO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20BrN3O4S/c1-11(2)15(20-18(25)26-10-12-6-4-3-5-7-12)17(24)22-21-16(23)13-8-9-14(19)27-13/h3-9,11,15H,10H2,1-2H3,(H,20,25)(H,21,23)(H,22,24)/t15-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 454.35 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 34655214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).