5-phenyl-3-thiophen-2-yl-3H-1,4-benzodiazepin-2-amine

C19H15N3S — CID 44571806

IUPAC5-phenyl-3-thiophen-2-yl-3H-1,4-benzodiazepin-2-amine
SMILESNC1=Nc2ccccc2C(c2ccccc2)=NC1c1cccs1
InChIInChI=1S/C19H15N3S/c20-19-18(16-11-6-12-23-16)22-17(13-7-2-1-3-8-13)14-9-4-5-10-15(14)21-19/h1-12,18H,(H2,20,21)
InChIKeyWRBQHLURNAIPDE-UHFFFAOYSA-N
MW317.42 g/mol
LogP4.33
Rot. Bonds2

About 5-phenyl-3-thiophen-2-yl-3H-1,4-benzodiazepin-2-amine

5-phenyl-3-thiophen-2-yl-3H-1,4-benzodiazepin-2-amine (PubChem CID 44571806) has the molecular formula C19H15N3S and a molecular weight of 317.42 g/mol. Its IUPAC name is 5-phenyl-3-thiophen-2-yl-3H-1,4-benzodiazepin-2-amine.

Molecular Properties

Compound Name5-phenyl-3-thiophen-2-yl-3H-1,4-benzodiazepin-2-amine
PubChem CID44571806
Molecular FormulaC19H15N3S
Molecular Weight317.42 g/mol
Exact Mass317.10
IUPAC Name5-phenyl-3-thiophen-2-yl-3H-1,4-benzodiazepin-2-amine
SMILESNC1=Nc2ccccc2C(c2ccccc2)=NC1c1cccs1
InChIInChI=1S/C19H15N3S/c20-19-18(16-11-6-12-23-16)22-17(13-7-2-1-3-8-13)14-9-4-5-10-15(14)21-19/h1-12,18H,(H2,20,21)
InChIKeyWRBQHLURNAIPDE-UHFFFAOYSA-N
XLogP4.33
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-thiophen-2-yl-3H-1,4-benzodiazepin-2-amine?
The IUPAC name of 5-phenyl-3-thiophen-2-yl-3H-1,4-benzodiazepin-2-amine (CID 44571806) is 5-phenyl-3-thiophen-2-yl-3H-1,4-benzodiazepin-2-amine.
What is the SMILES notation for 5-phenyl-3-thiophen-2-yl-3H-1,4-benzodiazepin-2-amine?
The canonical SMILES for 5-phenyl-3-thiophen-2-yl-3H-1,4-benzodiazepin-2-amine is NC1=Nc2ccccc2C(c2ccccc2)=NC1c1cccs1.
What is the InChIKey of 5-phenyl-3-thiophen-2-yl-3H-1,4-benzodiazepin-2-amine?
The InChIKey is WRBQHLURNAIPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3S/c20-19-18(16-11-6-12-23-16)22-17(13-7-2-1-3-8-13)14-9-4-5-10-15(14)21-19/h1-12,18H,(H2,20,21).
What are the key properties of 5-phenyl-3-thiophen-2-yl-3H-1,4-benzodiazepin-2-amine?
5-phenyl-3-thiophen-2-yl-3H-1,4-benzodiazepin-2-amine has a molecular weight of 317.42 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-thiophen-2-yl-3H-1,4-benzodiazepin-2-amine is sourced from PubChem (CID 44571806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).