N-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide

C21H16FN3O2S — CID 15614749

IUPACN-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide
SMILESO=C(NCC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccsc1
InChIInChI=1S/C21H16FN3O2S/c22-16-7-3-1-5-14(16)19-15-6-2-4-8-17(15)25-21(27)18(24-19)11-23-20(26)13-9-10-28-12-13/h1-10,12,18H,11H2,(H,23,26)(H,25,27)
InChIKeyBZBKMUBYKZFQOT-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.48
Rot. Bonds4

About N-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide

N-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide (PubChem CID 15614749) has the molecular formula C21H16FN3O2S and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide
PubChem CID15614749
Molecular FormulaC21H16FN3O2S
Molecular Weight393.44 g/mol
Exact Mass393.09
IUPAC NameN-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide
SMILESO=C(NCC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccsc1
InChIInChI=1S/C21H16FN3O2S/c22-16-7-3-1-5-14(16)19-15-6-2-4-8-17(15)25-21(27)18(24-19)11-23-20(26)13-9-10-28-12-13/h1-10,12,18H,11H2,(H,23,26)(H,25,27)
InChIKeyBZBKMUBYKZFQOT-UHFFFAOYSA-N
XLogP3.48
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide?
The IUPAC name of N-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide (CID 15614749) is N-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide?
The canonical SMILES for N-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide is O=C(NCC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccsc1.
What is the InChIKey of N-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide?
The InChIKey is BZBKMUBYKZFQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2S/c22-16-7-3-1-5-14(16)19-15-6-2-4-8-17(15)25-21(27)18(24-19)11-23-20(26)13-9-10-28-12-13/h1-10,12,18H,11H2,(H,23,26)(H,25,27).
What are the key properties of N-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide?
N-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 15614749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).