2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol

C19H14N2OS — CID 889233

IUPAC2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol
SMILESOc1ccccc1C1=Nc2ccccc2N=C(c2cccs2)C1
InChIInChI=1S/C19H14N2OS/c22-18-9-4-1-6-13(18)16-12-17(19-10-5-11-23-19)21-15-8-3-2-7-14(15)20-16/h1-11,22H,12H2
InChIKeyMRRGIZRPKUQDAC-UHFFFAOYSA-N
MW318.40 g/mol
LogP5.10
Rot. Bonds2

About 2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol

2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol (PubChem CID 889233) has the molecular formula C19H14N2OS and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol.

Molecular Properties

Compound Name2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol
PubChem CID889233
Molecular FormulaC19H14N2OS
Molecular Weight318.40 g/mol
Exact Mass318.08
IUPAC Name2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol
SMILESOc1ccccc1C1=Nc2ccccc2N=C(c2cccs2)C1
InChIInChI=1S/C19H14N2OS/c22-18-9-4-1-6-13(18)16-12-17(19-10-5-11-23-19)21-15-8-3-2-7-14(15)20-16/h1-11,22H,12H2
InChIKeyMRRGIZRPKUQDAC-UHFFFAOYSA-N
XLogP5.10
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.40
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol?
The IUPAC name of 2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol (CID 889233) is 2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol.
What is the SMILES notation for 2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol?
The canonical SMILES for 2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol is Oc1ccccc1C1=Nc2ccccc2N=C(c2cccs2)C1.
What is the InChIKey of 2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol?
The InChIKey is MRRGIZRPKUQDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2OS/c22-18-9-4-1-6-13(18)16-12-17(19-10-5-11-23-19)21-15-8-3-2-7-14(15)20-16/h1-11,22H,12H2.
What are the key properties of 2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol?
2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol has a molecular weight of 318.40 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol is sourced from PubChem (CID 889233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).