[(1R)-1-(4-bromothiophen-2-yl)ethyl] 4-(4-methylphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate

C22H18BrNO2S2 — CID 167797721

IUPAC[(1R)-1-(4-bromothiophen-2-yl)ethyl] 4-(4-methylphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate
SMILESCc1ccc(-c2csc(C(=O)O[C@H](C)c3cc(Br)cs3)c2-n2cccc2)cc1
InChIInChI=1S/C22H18BrNO2S2/c1-14-5-7-16(8-6-14)18-13-28-21(20(18)24-9-3-4-10-24)22(25)26-15(2)19-11-17(23)12-27-19/h3-13,15H,1-2H3/t15-/m1/s1
InChIKeyQYSNYEZJFUIYHA-OAHLLOKOSA-N
MW472.43 g/mol
LogP7.26
Rot. Bonds5

About [(1R)-1-(4-bromothiophen-2-yl)ethyl] 4-(4-methylphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate

[(1R)-1-(4-bromothiophen-2-yl)ethyl] 4-(4-methylphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate (PubChem CID 167797721) has the molecular formula C22H18BrNO2S2 and a molecular weight of 472.43 g/mol. Its IUPAC name is [(1R)-1-(4-bromothiophen-2-yl)ethyl] 4-(4-methylphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(4-bromothiophen-2-yl)ethyl] 4-(4-methylphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate
PubChem CID167797721
Molecular FormulaC22H18BrNO2S2
Molecular Weight472.43 g/mol
Exact Mass471.00
IUPAC Name[(1R)-1-(4-bromothiophen-2-yl)ethyl] 4-(4-methylphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate
SMILESCc1ccc(-c2csc(C(=O)O[C@H](C)c3cc(Br)cs3)c2-n2cccc2)cc1
InChIInChI=1S/C22H18BrNO2S2/c1-14-5-7-16(8-6-14)18-13-28-21(20(18)24-9-3-4-10-24)22(25)26-15(2)19-11-17(23)12-27-19/h3-13,15H,1-2H3/t15-/m1/s1
InChIKeyQYSNYEZJFUIYHA-OAHLLOKOSA-N
XLogP7.26
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.43
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-bromothiophen-2-yl)ethyl] 4-(4-methylphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate?
The IUPAC name of [(1R)-1-(4-bromothiophen-2-yl)ethyl] 4-(4-methylphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate (CID 167797721) is [(1R)-1-(4-bromothiophen-2-yl)ethyl] 4-(4-methylphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate.
What is the SMILES notation for [(1R)-1-(4-bromothiophen-2-yl)ethyl] 4-(4-methylphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate?
The canonical SMILES for [(1R)-1-(4-bromothiophen-2-yl)ethyl] 4-(4-methylphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate is Cc1ccc(-c2csc(C(=O)O[C@H](C)c3cc(Br)cs3)c2-n2cccc2)cc1.
What is the InChIKey of [(1R)-1-(4-bromothiophen-2-yl)ethyl] 4-(4-methylphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate?
The InChIKey is QYSNYEZJFUIYHA-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H18BrNO2S2/c1-14-5-7-16(8-6-14)18-13-28-21(20(18)24-9-3-4-10-24)22(25)26-15(2)19-11-17(23)12-27-19/h3-13,15H,1-2H3/t15-/m1/s1.
What are the key properties of [(1R)-1-(4-bromothiophen-2-yl)ethyl] 4-(4-methylphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate?
[(1R)-1-(4-bromothiophen-2-yl)ethyl] 4-(4-methylphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate has a molecular weight of 472.43 g/mol, XLogP of 7.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-bromothiophen-2-yl)ethyl] 4-(4-methylphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate is sourced from PubChem (CID 167797721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).