3-amino-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one

C13H11N3OS — CID 135214525

IUPAC3-amino-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one
SMILESNC1N=C(c2ccccc2)c2sccc2NC1=O
InChIInChI=1S/C13H11N3OS/c14-12-13(17)15-9-6-7-18-11(9)10(16-12)8-4-2-1-3-5-8/h1-7,12H,14H2,(H,15,17)
InChIKeyKURAKJVJGUUHIE-UHFFFAOYSA-N
MW257.32 g/mol
LogP1.82
Rot. Bonds1

About 3-amino-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one

3-amino-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one (PubChem CID 135214525) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 3-amino-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name3-amino-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one
PubChem CID135214525
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name3-amino-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one
SMILESNC1N=C(c2ccccc2)c2sccc2NC1=O
InChIInChI=1S/C13H11N3OS/c14-12-13(17)15-9-6-7-18-11(9)10(16-12)8-4-2-1-3-5-8/h1-7,12H,14H2,(H,15,17)
InChIKeyKURAKJVJGUUHIE-UHFFFAOYSA-N
XLogP1.82
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one?
The IUPAC name of 3-amino-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one (CID 135214525) is 3-amino-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one.
What is the SMILES notation for 3-amino-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one?
The canonical SMILES for 3-amino-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one is NC1N=C(c2ccccc2)c2sccc2NC1=O.
What is the InChIKey of 3-amino-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one?
The InChIKey is KURAKJVJGUUHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c14-12-13(17)15-9-6-7-18-11(9)10(16-12)8-4-2-1-3-5-8/h1-7,12H,14H2,(H,15,17).
What are the key properties of 3-amino-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one?
3-amino-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one has a molecular weight of 257.32 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-one is sourced from PubChem (CID 135214525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).