1-[(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C16H16N2O2S — CID 79910104

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCCc1ccc(CN2C(=O)CNC(=O)c3ccccc32)s1
InChIInChI=1S/C16H16N2O2S/c1-2-11-7-8-12(21-11)10-18-14-6-4-3-5-13(14)16(20)17-9-15(18)19/h3-8H,2,9-10H2,1H3,(H,17,20)
InChIKeyCSFJXYDAIXKDRB-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.59
Rot. Bonds3

About 1-[(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

1-[(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 79910104) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID79910104
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCCc1ccc(CN2C(=O)CNC(=O)c3ccccc32)s1
InChIInChI=1S/C16H16N2O2S/c1-2-11-7-8-12(21-11)10-18-14-6-4-3-5-13(14)16(20)17-9-15(18)19/h3-8H,2,9-10H2,1H3,(H,17,20)
InChIKeyCSFJXYDAIXKDRB-UHFFFAOYSA-N
XLogP2.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 79910104) is 1-[(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is CCc1ccc(CN2C(=O)CNC(=O)c3ccccc32)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is CSFJXYDAIXKDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-2-11-7-8-12(21-11)10-18-14-6-4-3-5-13(14)16(20)17-9-15(18)19/h3-8H,2,9-10H2,1H3,(H,17,20).
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
1-[(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 300.38 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 79910104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).