(3-bromo-4H-thieno[3,2-b]pyrrol-5-yl)-(3,4-dimethylpiperazin-1-yl)methanone

C13H16BrN3OS — CID 24739845

IUPAC(3-bromo-4H-thieno[3,2-b]pyrrol-5-yl)-(3,4-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc3scc(Br)c3[nH]2)CCN1C
InChIInChI=1S/C13H16BrN3OS/c1-8-6-17(4-3-16(8)2)13(18)10-5-11-12(15-10)9(14)7-19-11/h5,7-8,15H,3-4,6H2,1-2H3
InChIKeyHDDCCLGEOXHGSY-UHFFFAOYSA-N
MW342.26 g/mol
LogP2.77
Rot. Bonds1

About (3-bromo-4H-thieno[3,2-b]pyrrol-5-yl)-(3,4-dimethylpiperazin-1-yl)methanone

(3-bromo-4H-thieno[3,2-b]pyrrol-5-yl)-(3,4-dimethylpiperazin-1-yl)methanone (PubChem CID 24739845) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is (3-bromo-4H-thieno[3,2-b]pyrrol-5-yl)-(3,4-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4H-thieno[3,2-b]pyrrol-5-yl)-(3,4-dimethylpiperazin-1-yl)methanone
PubChem CID24739845
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC Name(3-bromo-4H-thieno[3,2-b]pyrrol-5-yl)-(3,4-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc3scc(Br)c3[nH]2)CCN1C
InChIInChI=1S/C13H16BrN3OS/c1-8-6-17(4-3-16(8)2)13(18)10-5-11-12(15-10)9(14)7-19-11/h5,7-8,15H,3-4,6H2,1-2H3
InChIKeyHDDCCLGEOXHGSY-UHFFFAOYSA-N
XLogP2.77
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-bromo-4H-thieno[3,2-b]pyrrol-5-yl)-(3,4-dimethylpiperazin-1-yl)methanone with MolForge

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Related Compounds

(3,4-dimethylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methanone
CID 70938079
(4-amino-1H-pyrrol-2-yl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 63604483
(3-bromo-4-methylphenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 79595257
(4-bromo-3-chlorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 81049506
(3-methylpiperazin-1-yl)-(3-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methanone;3-methyl-5-piperazin-1-yl-4H-thieno[3,2-b]pyrrole
CID 160788193
(4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 55215467
(2-amino-4-bromophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 79722595
(4-amino-1H-pyrazol-5-yl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 63605171
3-cyclopropyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
CID 135385898
(2-amino-5-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 55217325
(5-chlorofuran-2-yl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 103725307
5-[3-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-4H-thieno[3,2-b]pyrrole-3-carboxylic acid
CID 166275815

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4H-thieno[3,2-b]pyrrol-5-yl)-(3,4-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (3-bromo-4H-thieno[3,2-b]pyrrol-5-yl)-(3,4-dimethylpiperazin-1-yl)methanone (CID 24739845) is (3-bromo-4H-thieno[3,2-b]pyrrol-5-yl)-(3,4-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-bromo-4H-thieno[3,2-b]pyrrol-5-yl)-(3,4-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (3-bromo-4H-thieno[3,2-b]pyrrol-5-yl)-(3,4-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2cc3scc(Br)c3[nH]2)CCN1C.
What is the InChIKey of (3-bromo-4H-thieno[3,2-b]pyrrol-5-yl)-(3,4-dimethylpiperazin-1-yl)methanone?
The InChIKey is HDDCCLGEOXHGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-8-6-17(4-3-16(8)2)13(18)10-5-11-12(15-10)9(14)7-19-11/h5,7-8,15H,3-4,6H2,1-2H3.
What are the key properties of (3-bromo-4H-thieno[3,2-b]pyrrol-5-yl)-(3,4-dimethylpiperazin-1-yl)methanone?
(3-bromo-4H-thieno[3,2-b]pyrrol-5-yl)-(3,4-dimethylpiperazin-1-yl)methanone has a molecular weight of 342.26 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4H-thieno[3,2-b]pyrrol-5-yl)-(3,4-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 24739845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).