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

C20H16N2OS — CID 740509

IUPAC5-methyl-2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol
SMILESCc1ccc(C2=Nc3ccccc3N=C(c3cccs3)C2)c(O)c1
InChIInChI=1S/C20H16N2OS/c1-13-8-9-14(19(23)11-13)17-12-18(20-7-4-10-24-20)22-16-6-3-2-5-15(16)21-17/h2-11,23H,12H2,1H3
InChIKeyGKEQRDVGBQYPBW-UHFFFAOYSA-N
MW332.43 g/mol
LogP5.41
Rot. Bonds2

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

5-methyl-2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol (PubChem CID 740509) has the molecular formula C20H16N2OS and a molecular weight of 332.43 g/mol. Its IUPAC name is 5-methyl-2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol.

Molecular Properties

Compound Name5-methyl-2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol
PubChem CID740509
Molecular FormulaC20H16N2OS
Molecular Weight332.43 g/mol
Exact Mass332.10
IUPAC Name5-methyl-2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol
SMILESCc1ccc(C2=Nc3ccccc3N=C(c3cccs3)C2)c(O)c1
InChIInChI=1S/C20H16N2OS/c1-13-8-9-14(19(23)11-13)17-12-18(20-7-4-10-24-20)22-16-6-3-2-5-15(16)21-17/h2-11,23H,12H2,1H3
InChIKeyGKEQRDVGBQYPBW-UHFFFAOYSA-N
XLogP5.41
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.43
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol?
The IUPAC name of 5-methyl-2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol (CID 740509) is 5-methyl-2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol.
What is the SMILES notation for 5-methyl-2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol?
The canonical SMILES for 5-methyl-2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol is Cc1ccc(C2=Nc3ccccc3N=C(c3cccs3)C2)c(O)c1.
What is the InChIKey of 5-methyl-2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol?
The InChIKey is GKEQRDVGBQYPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2OS/c1-13-8-9-14(19(23)11-13)17-12-18(20-7-4-10-24-20)22-16-6-3-2-5-15(16)21-17/h2-11,23H,12H2,1H3.
What are the key properties of 5-methyl-2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol?
5-methyl-2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol has a molecular weight of 332.43 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-thiophen-2-yl-3H-1,5-benzodiazepin-2-yl)phenol is sourced from PubChem (CID 740509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).