2-amino-2-[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]-1-thiophen-2-ylethanone

C22H20FN3OS — CID 70524696

IUPAC2-amino-2-[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]-1-thiophen-2-ylethanone
SMILESCN1c2ccccc2C(c2ccccc2F)=NCC1C(N)C(=O)c1cccs1
InChIInChI=1S/C22H20FN3OS/c1-26-17-10-5-3-8-15(17)21(14-7-2-4-9-16(14)23)25-13-18(26)20(24)22(27)19-11-6-12-28-19/h2-12,18,20H,13,24H2,1H3
InChIKeyLVTZSOKWEHJUNO-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.75
Rot. Bonds4

About 2-amino-2-[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]-1-thiophen-2-ylethanone

2-amino-2-[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]-1-thiophen-2-ylethanone (PubChem CID 70524696) has the molecular formula C22H20FN3OS and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-amino-2-[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-amino-2-[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]-1-thiophen-2-ylethanone
PubChem CID70524696
Molecular FormulaC22H20FN3OS
Molecular Weight393.49 g/mol
Exact Mass393.13
IUPAC Name2-amino-2-[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]-1-thiophen-2-ylethanone
SMILESCN1c2ccccc2C(c2ccccc2F)=NCC1C(N)C(=O)c1cccs1
InChIInChI=1S/C22H20FN3OS/c1-26-17-10-5-3-8-15(17)21(14-7-2-4-9-16(14)23)25-13-18(26)20(24)22(27)19-11-6-12-28-19/h2-12,18,20H,13,24H2,1H3
InChIKeyLVTZSOKWEHJUNO-UHFFFAOYSA-N
XLogP3.75
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-amino-2-[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]-1-thiophen-2-ylethanone (CID 70524696) is 2-amino-2-[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-amino-2-[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-amino-2-[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]-1-thiophen-2-ylethanone is CN1c2ccccc2C(c2ccccc2F)=NCC1C(N)C(=O)c1cccs1.
What is the InChIKey of 2-amino-2-[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]-1-thiophen-2-ylethanone?
The InChIKey is LVTZSOKWEHJUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3OS/c1-26-17-10-5-3-8-15(17)21(14-7-2-4-9-16(14)23)25-13-18(26)20(24)22(27)19-11-6-12-28-19/h2-12,18,20H,13,24H2,1H3.
What are the key properties of 2-amino-2-[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]-1-thiophen-2-ylethanone?
2-amino-2-[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]-1-thiophen-2-ylethanone has a molecular weight of 393.49 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 70524696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).