4-bromo-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]thiophene-2-carboxamide

C12H12BrNO2S2 — CID 99873644

IUPAC4-bromo-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]thiophene-2-carboxamide
SMILESCc1ccsc1[C@@H](O)CNC(=O)c1cc(Br)cs1
InChIInChI=1S/C12H12BrNO2S2/c1-7-2-3-17-11(7)9(15)5-14-12(16)10-4-8(13)6-18-10/h2-4,6,9,15H,5H2,1H3,(H,14,16)/t9-/m0/s1
InChIKeyGLLLZOXPJQPLOX-VIFPVBQESA-N
MW346.27 g/mol
LogP3.34
Rot. Bonds4

About 4-bromo-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]thiophene-2-carboxamide

4-bromo-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]thiophene-2-carboxamide (PubChem CID 99873644) has the molecular formula C12H12BrNO2S2 and a molecular weight of 346.27 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]thiophene-2-carboxamide
PubChem CID99873644
Molecular FormulaC12H12BrNO2S2
Molecular Weight346.27 g/mol
Exact Mass344.95
IUPAC Name4-bromo-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]thiophene-2-carboxamide
SMILESCc1ccsc1[C@@H](O)CNC(=O)c1cc(Br)cs1
InChIInChI=1S/C12H12BrNO2S2/c1-7-2-3-17-11(7)9(15)5-14-12(16)10-4-8(13)6-18-10/h2-4,6,9,15H,5H2,1H3,(H,14,16)/t9-/m0/s1
InChIKeyGLLLZOXPJQPLOX-VIFPVBQESA-N
XLogP3.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]thiophene-2-carboxamide (CID 99873644) is 4-bromo-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]thiophene-2-carboxamide is Cc1ccsc1[C@@H](O)CNC(=O)c1cc(Br)cs1.
What is the InChIKey of 4-bromo-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is GLLLZOXPJQPLOX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12BrNO2S2/c1-7-2-3-17-11(7)9(15)5-14-12(16)10-4-8(13)6-18-10/h2-4,6,9,15H,5H2,1H3,(H,14,16)/t9-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]thiophene-2-carboxamide?
4-bromo-N-[(2S)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]thiophene-2-carboxamide has a molecular weight of 346.27 g/mol, XLogP of 3.34, 4 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-(3-methylthiophen-2-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 99873644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).