[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

C16H16BrNO4S — CID 2337948

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)NCc1ccco1
InChIInChI=1S/C16H16BrNO4S/c1-11-7-12(17)4-5-14(11)23-10-16(20)22-9-15(19)18-8-13-3-2-6-21-13/h2-7H,8-10H2,1H3,(H,18,19)
InChIKeyUZNKTOLMERTQMK-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.30
Rot. Bonds7

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 2337948) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID2337948
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)NCc1ccco1
InChIInChI=1S/C16H16BrNO4S/c1-11-7-12(17)4-5-14(11)23-10-16(20)22-9-15(19)18-8-13-3-2-6-21-13/h2-7H,8-10H2,1H3,(H,18,19)
InChIKeyUZNKTOLMERTQMK-UHFFFAOYSA-N
XLogP3.30
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-bromophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide
CID 4253422
N-(2-furylmethyl)-2-[(4-methylphenyl)thio]acetamide
CID 815932
N-(furan-2-ylmethyl)-2-(2-methoxyethylsulfanyl)benzamide
CID 1803157
[2-[4-(Furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2335281
[2-[4-(Furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2348017
2-(2,5-dimethylphenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 3901438
5-[(4-Bromobenzenesulfonyl)methyl]-N-{2-[4-(methylsulfanyl)phenyl]ethyl}furan-2-carboxamide
CID 5123644
5-[(4-Bromobenzenesulfonyl)methyl]-N-(3-methoxypropyl)furan-2-carboxamide
CID 5307960
5-[(4-Bromobenzenesulfonyl)methyl]-N-(2-phenylethyl)furan-2-carboxamide
CID 16007757
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 4010492
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 3-bromobenzoate
CID 4166009
N-Benzyl-5-[(4-bromobenzenesulfonyl)methyl]furan-2-carboxamide
CID 20859597

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 2337948) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is Cc1cc(Br)ccc1SCC(=O)OCC(=O)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is UZNKTOLMERTQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-11-7-12(17)4-5-14(11)23-10-16(20)22-9-15(19)18-8-13-3-2-6-21-13/h2-7H,8-10H2,1H3,(H,18,19).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 398.28 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 2337948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).