2-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]thiophene-3-carbonitrile

C20H12FN3OS — CID 91410445

IUPAC2-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]thiophene-3-carbonitrile
SMILESN#Cc1ccsc1C1=Nc2ccc(-c3ccccc3F)cc2NC(=O)C1
InChIInChI=1S/C20H12FN3OS/c21-15-4-2-1-3-14(15)12-5-6-16-17(9-12)24-19(25)10-18(23-16)20-13(11-22)7-8-26-20/h1-9H,10H2,(H,24,25)
InChIKeySTMNJDIHXUURDL-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.89
Rot. Bonds2

About 2-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]thiophene-3-carbonitrile

2-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]thiophene-3-carbonitrile (PubChem CID 91410445) has the molecular formula C20H12FN3OS and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]thiophene-3-carbonitrile
PubChem CID91410445
Molecular FormulaC20H12FN3OS
Molecular Weight361.40 g/mol
Exact Mass361.07
IUPAC Name2-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]thiophene-3-carbonitrile
SMILESN#Cc1ccsc1C1=Nc2ccc(-c3ccccc3F)cc2NC(=O)C1
InChIInChI=1S/C20H12FN3OS/c21-15-4-2-1-3-14(15)12-5-6-16-17(9-12)24-19(25)10-18(23-16)20-13(11-22)7-8-26-20/h1-9H,10H2,(H,24,25)
InChIKeySTMNJDIHXUURDL-UHFFFAOYSA-N
XLogP4.89
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]thiophene-3-carbonitrile?
The IUPAC name of 2-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]thiophene-3-carbonitrile (CID 91410445) is 2-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]thiophene-3-carbonitrile.
What is the SMILES notation for 2-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]thiophene-3-carbonitrile?
The canonical SMILES for 2-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]thiophene-3-carbonitrile is N#Cc1ccsc1C1=Nc2ccc(-c3ccccc3F)cc2NC(=O)C1.
What is the InChIKey of 2-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]thiophene-3-carbonitrile?
The InChIKey is STMNJDIHXUURDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN3OS/c21-15-4-2-1-3-14(15)12-5-6-16-17(9-12)24-19(25)10-18(23-16)20-13(11-22)7-8-26-20/h1-9H,10H2,(H,24,25).
What are the key properties of 2-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]thiophene-3-carbonitrile?
2-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]thiophene-3-carbonitrile has a molecular weight of 361.40 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 91410445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).