1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol

C13H16BrNOS — CID 79097594

IUPAC1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
SMILESCC(C)C(O)c1ccn(Cc2sccc2Br)c1
InChIInChI=1S/C13H16BrNOS/c1-9(2)13(16)10-3-5-15(7-10)8-12-11(14)4-6-17-12/h3-7,9,13,16H,8H2,1-2H3
InChIKeyVXOCDUKGGBWDPU-UHFFFAOYSA-N
MW314.25 g/mol
LogP4.05
Rot. Bonds4

About 1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol

1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol (PubChem CID 79097594) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is 1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
PubChem CID79097594
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC Name1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
SMILESCC(C)C(O)c1ccn(Cc2sccc2Br)c1
InChIInChI=1S/C13H16BrNOS/c1-9(2)13(16)10-3-5-15(7-10)8-12-11(14)4-6-17-12/h3-7,9,13,16H,8H2,1-2H3
InChIKeyVXOCDUKGGBWDPU-UHFFFAOYSA-N
XLogP4.05
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol?
The IUPAC name of 1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol (CID 79097594) is 1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol?
The canonical SMILES for 1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol is CC(C)C(O)c1ccn(Cc2sccc2Br)c1.
What is the InChIKey of 1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol?
The InChIKey is VXOCDUKGGBWDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c1-9(2)13(16)10-3-5-15(7-10)8-12-11(14)4-6-17-12/h3-7,9,13,16H,8H2,1-2H3.
What are the key properties of 1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol?
1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol has a molecular weight of 314.25 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-bromothiophen-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 79097594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).