[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone

C14H14BrN3O2S — CID 18115147

IUPAC[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cc(Br)c[nH]1)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C14H14BrN3O2S/c15-10-8-11(16-9-10)13(19)17-3-5-18(6-4-17)14(20)12-2-1-7-21-12/h1-2,7-9,16H,3-6H2
InChIKeyYCPJXGAYGUPTML-UHFFFAOYSA-N
MW368.26 g/mol
LogP2.44
Rot. Bonds2

About [4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone

[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 18115147) has the molecular formula C14H14BrN3O2S and a molecular weight of 368.26 g/mol. Its IUPAC name is [4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID18115147
Molecular FormulaC14H14BrN3O2S
Molecular Weight368.26 g/mol
Exact Mass367.00
IUPAC Name[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cc(Br)c[nH]1)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C14H14BrN3O2S/c15-10-8-11(16-9-10)13(19)17-3-5-18(6-4-17)14(20)12-2-1-7-21-12/h1-2,7-9,16H,3-6H2
InChIKeyYCPJXGAYGUPTML-UHFFFAOYSA-N
XLogP2.44
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone (CID 18115147) is [4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone is O=C(c1cc(Br)c[nH]1)N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of [4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is YCPJXGAYGUPTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2S/c15-10-8-11(16-9-10)13(19)17-3-5-18(6-4-17)14(20)12-2-1-7-21-12/h1-2,7-9,16H,3-6H2.
What are the key properties of [4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone?
[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 368.26 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 18115147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).