(4-bromo-5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

C13H19BrN2OS — CID 6470358

IUPAC(4-bromo-5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCc1sc(C(=O)N2CCCN(C)CC2)cc1Br
InChIInChI=1S/C13H19BrN2OS/c1-3-11-10(14)9-12(18-11)13(17)16-6-4-5-15(2)7-8-16/h9H,3-8H2,1-2H3
InChIKeyBCWNVPJVVCNIAJ-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.85
Rot. Bonds2

About (4-bromo-5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

(4-bromo-5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 6470358) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is (4-bromo-5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID6470358
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name(4-bromo-5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCc1sc(C(=O)N2CCCN(C)CC2)cc1Br
InChIInChI=1S/C13H19BrN2OS/c1-3-11-10(14)9-12(18-11)13(17)16-6-4-5-15(2)7-8-16/h9H,3-8H2,1-2H3
InChIKeyBCWNVPJVVCNIAJ-UHFFFAOYSA-N
XLogP2.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-bromo-5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (4-bromo-5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 6470358) is (4-bromo-5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (4-bromo-5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (4-bromo-5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is CCc1sc(C(=O)N2CCCN(C)CC2)cc1Br.
What is the InChIKey of (4-bromo-5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is BCWNVPJVVCNIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-3-11-10(14)9-12(18-11)13(17)16-6-4-5-15(2)7-8-16/h9H,3-8H2,1-2H3.
What are the key properties of (4-bromo-5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(4-bromo-5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 331.28 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 6470358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).