1-[(3-bromothiophen-2-yl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione

C14H19BrN2O2S — CID 64881729

IUPAC1-[(3-bromothiophen-2-yl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CC(C)N(Cc2sccc2Br)C1=O
InChIInChI=1S/C14H19BrN2O2S/c1-4-14(3)13(19)17(9(2)7-12(18)16-14)8-11-10(15)5-6-20-11/h5-6,9H,4,7-8H2,1-3H3,(H,16,18)
InChIKeyVPDWPYQIEQRRKI-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.92
Rot. Bonds3

About 1-[(3-bromothiophen-2-yl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione

1-[(3-bromothiophen-2-yl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione (PubChem CID 64881729) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione
PubChem CID64881729
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CC(C)N(Cc2sccc2Br)C1=O
InChIInChI=1S/C14H19BrN2O2S/c1-4-14(3)13(19)17(9(2)7-12(18)16-14)8-11-10(15)5-6-20-11/h5-6,9H,4,7-8H2,1-3H3,(H,16,18)
InChIKeyVPDWPYQIEQRRKI-UHFFFAOYSA-N
XLogP2.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3-bromothiophen-2-yl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione 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 1-[(3-bromothiophen-2-yl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione (CID 64881729) is 1-[(3-bromothiophen-2-yl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione is CCC1(C)NC(=O)CC(C)N(Cc2sccc2Br)C1=O.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione?
The InChIKey is VPDWPYQIEQRRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c1-4-14(3)13(19)17(9(2)7-12(18)16-14)8-11-10(15)5-6-20-11/h5-6,9H,4,7-8H2,1-3H3,(H,16,18).
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione?
1-[(3-bromothiophen-2-yl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione has a molecular weight of 359.29 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64881729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).