1-(2-ethylsulfanyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-3-(4-fluorophenyl)urea

C22H19FN4O2S — CID 101452496

IUPAC1-(2-ethylsulfanyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-3-(4-fluorophenyl)urea
SMILESCCSc1cc2c(cc1NC(=O)Nc1ccc(F)cc1)NC(=O)c1ccccc1N2
InChIInChI=1S/C22H19FN4O2S/c1-2-30-20-12-18-17(26-21(28)15-5-3-4-6-16(15)25-18)11-19(20)27-22(29)24-14-9-7-13(23)8-10-14/h3-12,25H,2H2,1H3,(H,26,28)(H2,24,27,29)
InChIKeyXBQNRIMQBXRUFC-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.89
Rot. Bonds4

About 1-(2-ethylsulfanyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-3-(4-fluorophenyl)urea

1-(2-ethylsulfanyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-3-(4-fluorophenyl)urea (PubChem CID 101452496) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-(2-ethylsulfanyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-(2-ethylsulfanyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-3-(4-fluorophenyl)urea
PubChem CID101452496
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC Name1-(2-ethylsulfanyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-3-(4-fluorophenyl)urea
SMILESCCSc1cc2c(cc1NC(=O)Nc1ccc(F)cc1)NC(=O)c1ccccc1N2
InChIInChI=1S/C22H19FN4O2S/c1-2-30-20-12-18-17(26-21(28)15-5-3-4-6-16(15)25-18)11-19(20)27-22(29)24-14-9-7-13(23)8-10-14/h3-12,25H,2H2,1H3,(H,26,28)(H2,24,27,29)
InChIKeyXBQNRIMQBXRUFC-UHFFFAOYSA-N
XLogP5.89
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-(2-ethylsulfanyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-3-(4-fluorophenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfanyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-3-(4-fluorophenyl)urea?
The IUPAC name of 1-(2-ethylsulfanyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-3-(4-fluorophenyl)urea (CID 101452496) is 1-(2-ethylsulfanyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-(2-ethylsulfanyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-(2-ethylsulfanyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-3-(4-fluorophenyl)urea is CCSc1cc2c(cc1NC(=O)Nc1ccc(F)cc1)NC(=O)c1ccccc1N2.
What is the InChIKey of 1-(2-ethylsulfanyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-3-(4-fluorophenyl)urea?
The InChIKey is XBQNRIMQBXRUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-2-30-20-12-18-17(26-21(28)15-5-3-4-6-16(15)25-18)11-19(20)27-22(29)24-14-9-7-13(23)8-10-14/h3-12,25H,2H2,1H3,(H,26,28)(H2,24,27,29).
What are the key properties of 1-(2-ethylsulfanyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-3-(4-fluorophenyl)urea?
1-(2-ethylsulfanyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-3-(4-fluorophenyl)urea has a molecular weight of 422.49 g/mol, XLogP of 5.89, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanyl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-3-(4-fluorophenyl)urea is sourced from PubChem (CID 101452496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).