3-(2-methylpropyl)-3,4-dihydro-1H-thieno[3,2-e][1,4]diazepine-2,5-dione

C11H14N2O2S — CID 135007549

IUPAC3-(2-methylpropyl)-3,4-dihydro-1H-thieno[3,2-e][1,4]diazepine-2,5-dione
SMILESCC(C)CC1NC(=O)c2sccc2NC1=O
InChIInChI=1S/C11H14N2O2S/c1-6(2)5-8-10(14)12-7-3-4-16-9(7)11(15)13-8/h3-4,6,8H,5H2,1-2H3,(H,12,14)(H,13,15)
InChIKeyBJEVIOYIGQKTNB-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.84
Rot. Bonds2

About 3-(2-methylpropyl)-3,4-dihydro-1H-thieno[3,2-e][1,4]diazepine-2,5-dione

3-(2-methylpropyl)-3,4-dihydro-1H-thieno[3,2-e][1,4]diazepine-2,5-dione (PubChem CID 135007549) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-(2-methylpropyl)-3,4-dihydro-1H-thieno[3,2-e][1,4]diazepine-2,5-dione.

Molecular Properties

Compound Name3-(2-methylpropyl)-3,4-dihydro-1H-thieno[3,2-e][1,4]diazepine-2,5-dione
PubChem CID135007549
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name3-(2-methylpropyl)-3,4-dihydro-1H-thieno[3,2-e][1,4]diazepine-2,5-dione
SMILESCC(C)CC1NC(=O)c2sccc2NC1=O
InChIInChI=1S/C11H14N2O2S/c1-6(2)5-8-10(14)12-7-3-4-16-9(7)11(15)13-8/h3-4,6,8H,5H2,1-2H3,(H,12,14)(H,13,15)
InChIKeyBJEVIOYIGQKTNB-UHFFFAOYSA-N
XLogP1.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-3,4-dihydro-1H-thieno[3,2-e][1,4]diazepine-2,5-dione?
The IUPAC name of 3-(2-methylpropyl)-3,4-dihydro-1H-thieno[3,2-e][1,4]diazepine-2,5-dione (CID 135007549) is 3-(2-methylpropyl)-3,4-dihydro-1H-thieno[3,2-e][1,4]diazepine-2,5-dione.
What is the SMILES notation for 3-(2-methylpropyl)-3,4-dihydro-1H-thieno[3,2-e][1,4]diazepine-2,5-dione?
The canonical SMILES for 3-(2-methylpropyl)-3,4-dihydro-1H-thieno[3,2-e][1,4]diazepine-2,5-dione is CC(C)CC1NC(=O)c2sccc2NC1=O.
What is the InChIKey of 3-(2-methylpropyl)-3,4-dihydro-1H-thieno[3,2-e][1,4]diazepine-2,5-dione?
The InChIKey is BJEVIOYIGQKTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-6(2)5-8-10(14)12-7-3-4-16-9(7)11(15)13-8/h3-4,6,8H,5H2,1-2H3,(H,12,14)(H,13,15).
What are the key properties of 3-(2-methylpropyl)-3,4-dihydro-1H-thieno[3,2-e][1,4]diazepine-2,5-dione?
3-(2-methylpropyl)-3,4-dihydro-1H-thieno[3,2-e][1,4]diazepine-2,5-dione has a molecular weight of 238.31 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-3,4-dihydro-1H-thieno[3,2-e][1,4]diazepine-2,5-dione is sourced from PubChem (CID 135007549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).