N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyacetamide

C13H14BrNO4S — CID 40506100

IUPACN-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)N(c1ccc(Br)cc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C13H14BrNO4S/c1-19-8-13(16)15(11-4-2-10(14)3-5-11)12-6-7-20(17,18)9-12/h2-7,12H,8-9H2,1H3/t12-/m0/s1
InChIKeyCWVJODBJELUYPI-LBPRGKRZSA-N
MW360.23 g/mol
LogP1.74
Rot. Bonds4

About N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyacetamide

N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyacetamide (PubChem CID 40506100) has the molecular formula C13H14BrNO4S and a molecular weight of 360.23 g/mol. Its IUPAC name is N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyacetamide
PubChem CID40506100
Molecular FormulaC13H14BrNO4S
Molecular Weight360.23 g/mol
Exact Mass358.98
IUPAC NameN-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)N(c1ccc(Br)cc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C13H14BrNO4S/c1-19-8-13(16)15(11-4-2-10(14)3-5-11)12-6-7-20(17,18)9-12/h2-7,12H,8-9H2,1H3/t12-/m0/s1
InChIKeyCWVJODBJELUYPI-LBPRGKRZSA-N
XLogP1.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyacetamide?
The IUPAC name of N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyacetamide (CID 40506100) is N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyacetamide.
What is the SMILES notation for N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyacetamide?
The canonical SMILES for N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyacetamide is COCC(=O)N(c1ccc(Br)cc1)[C@H]1C=CS(=O)(=O)C1.
What is the InChIKey of N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyacetamide?
The InChIKey is CWVJODBJELUYPI-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14BrNO4S/c1-19-8-13(16)15(11-4-2-10(14)3-5-11)12-6-7-20(17,18)9-12/h2-7,12H,8-9H2,1H3/t12-/m0/s1.
What are the key properties of N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyacetamide?
N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyacetamide has a molecular weight of 360.23 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyacetamide is sourced from PubChem (CID 40506100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).