4-bromo-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide

C14H14BrNO2S2 — CID 97416919

IUPAC4-bromo-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide
SMILESCSc1ccc([C@H](O)CNC(=O)c2cc(Br)cs2)cc1
InChIInChI=1S/C14H14BrNO2S2/c1-19-11-4-2-9(3-5-11)12(17)7-16-14(18)13-6-10(15)8-20-13/h2-6,8,12,17H,7H2,1H3,(H,16,18)/t12-/m1/s1
InChIKeyOGJTXHIBCKPMBE-GFCCVEGCSA-N
MW372.31 g/mol
LogP3.70
Rot. Bonds5

About 4-bromo-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide

4-bromo-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide (PubChem CID 97416919) has the molecular formula C14H14BrNO2S2 and a molecular weight of 372.31 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide
PubChem CID97416919
Molecular FormulaC14H14BrNO2S2
Molecular Weight372.31 g/mol
Exact Mass370.96
IUPAC Name4-bromo-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide
SMILESCSc1ccc([C@H](O)CNC(=O)c2cc(Br)cs2)cc1
InChIInChI=1S/C14H14BrNO2S2/c1-19-11-4-2-9(3-5-11)12(17)7-16-14(18)13-6-10(15)8-20-13/h2-6,8,12,17H,7H2,1H3,(H,16,18)/t12-/m1/s1
InChIKeyOGJTXHIBCKPMBE-GFCCVEGCSA-N
XLogP3.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-3-carboxamide
CID 97416773
4-bromo-N-[(2R)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]thiophene-2-carboxamide
CID 129373695
4-chloro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzamide
CID 90581781
methyl 4-[[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]carbamoyl]benzoate
CID 97416840
N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2,5-dimethylbenzamide
CID 97416787
4-bromo-N-[(2S)-2-methoxy-2-thiophen-3-ylethyl]thiophene-2-carboxamide
CID 97427365
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 71803828
N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-(3-methylphenyl)acetamide
CID 97416790
N-benzyl-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide
CID 71803886
4-bromo-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]thiophene-2-carboxamide
CID 99695648
1-benzyl-3-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]urea
CID 97417039
2-(2-chlorophenyl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]acetamide
CID 90581804

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide (CID 97416919) is 4-bromo-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide is CSc1ccc([C@H](O)CNC(=O)c2cc(Br)cs2)cc1.
What is the InChIKey of 4-bromo-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide?
The InChIKey is OGJTXHIBCKPMBE-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H14BrNO2S2/c1-19-11-4-2-9(3-5-11)12(17)7-16-14(18)13-6-10(15)8-20-13/h2-6,8,12,17H,7H2,1H3,(H,16,18)/t12-/m1/s1.
What are the key properties of 4-bromo-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide?
4-bromo-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide has a molecular weight of 372.31 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 97416919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).