benzyl N-[4-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate

C17H18BrN3O4S — CID 55823437

IUPACbenzyl N-[4-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate
SMILESO=C(CCCNC(=O)OCc1ccccc1)NNC(=O)c1ccc(Br)s1
InChIInChI=1S/C17H18BrN3O4S/c18-14-9-8-13(26-14)16(23)21-20-15(22)7-4-10-19-17(24)25-11-12-5-2-1-3-6-12/h1-3,5-6,8-9H,4,7,10-11H2,(H,19,24)(H,20,22)(H,21,23)
InChIKeyRDUKCRVRLVNLCH-UHFFFAOYSA-N
MW440.32 g/mol
LogP2.98
Rot. Bonds7

About benzyl N-[4-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate

benzyl N-[4-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate (PubChem CID 55823437) has the molecular formula C17H18BrN3O4S and a molecular weight of 440.32 g/mol. Its IUPAC name is benzyl N-[4-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate
PubChem CID55823437
Molecular FormulaC17H18BrN3O4S
Molecular Weight440.32 g/mol
Exact Mass439.02
IUPAC Namebenzyl N-[4-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate
SMILESO=C(CCCNC(=O)OCc1ccccc1)NNC(=O)c1ccc(Br)s1
InChIInChI=1S/C17H18BrN3O4S/c18-14-9-8-13(26-14)16(23)21-20-15(22)7-4-10-19-17(24)25-11-12-5-2-1-3-6-12/h1-3,5-6,8-9H,4,7,10-11H2,(H,19,24)(H,20,22)(H,21,23)
InChIKeyRDUKCRVRLVNLCH-UHFFFAOYSA-N
XLogP2.98
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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benzyl N-[4-(1,1-diphenylethylamino)-4-oxobutyl]carbamate
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4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
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benzyl N-(3-aminopropyl)carbamate;hydron;chloride
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[4-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate (CID 55823437) is benzyl N-[4-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[4-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate is O=C(CCCNC(=O)OCc1ccccc1)NNC(=O)c1ccc(Br)s1.
What is the InChIKey of benzyl N-[4-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate?
The InChIKey is RDUKCRVRLVNLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O4S/c18-14-9-8-13(26-14)16(23)21-20-15(22)7-4-10-19-17(24)25-11-12-5-2-1-3-6-12/h1-3,5-6,8-9H,4,7,10-11H2,(H,19,24)(H,20,22)(H,21,23).
What are the key properties of benzyl N-[4-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate?
benzyl N-[4-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate has a molecular weight of 440.32 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate is sourced from PubChem (CID 55823437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).