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

C20H16N2O2S — CID 890565

IUPAC4-methoxy-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol
SMILESCOc1ccc(O)c(C2=Nc3ccccc3N=C(c3cccs3)C2)c1
InChIInChI=1S/C20H16N2O2S/c1-24-13-8-9-19(23)14(11-13)17-12-18(20-7-4-10-25-20)22-16-6-3-2-5-15(16)21-17/h2-11,23H,12H2,1H3
InChIKeyAWGSHONTSWHLEI-UHFFFAOYSA-N
MW348.43 g/mol
LogP5.11
Rot. Bonds3

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

4-methoxy-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol (PubChem CID 890565) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 4-methoxy-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol.

Molecular Properties

Compound Name4-methoxy-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol
PubChem CID890565
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name4-methoxy-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol
SMILESCOc1ccc(O)c(C2=Nc3ccccc3N=C(c3cccs3)C2)c1
InChIInChI=1S/C20H16N2O2S/c1-24-13-8-9-19(23)14(11-13)17-12-18(20-7-4-10-25-20)22-16-6-3-2-5-15(16)21-17/h2-11,23H,12H2,1H3
InChIKeyAWGSHONTSWHLEI-UHFFFAOYSA-N
XLogP5.11
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.43
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-thienyl)-3H-1,5-benzodiazepin-2-yl]phenol
CID 889233
5-methyl-2-[4-(thiophen-2-yl)-3H-1,5-benzodiazepin-2-yl]phenol
CID 740509
2-(2-Methoxyphenyl)-4-(2-thienyl)-2,3-dihydro-1,5-benzothiazepine
CID 4263739
4-methoxy-2-(4-phenyl-3H-1,5-benzodiazepin-2-yl)phenol
CID 921265
4-Methyl-6-(4-thiophen-2-yl-1,3-dihydro-1,5-benzodiazepin-2-ylidene)-1-cyclohexa-2,4-dienone
CID 1386107
3-[2-(2-Methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 25022724
2-[2-(3-Methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 4247560
4-[2-(3-Methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135937363
3-[2-(3-Methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 44587496
3-[2-(4-Methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 44587497
4-(2-Hydroxylphenyl)-2-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 1212009
4-methoxy-2-[4-(4-methylphenyl)-3H-1,5-benzodiazepin-2-yl]phenol
CID 135420310

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol?
The IUPAC name of 4-methoxy-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol (CID 890565) is 4-methoxy-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol.
What is the SMILES notation for 4-methoxy-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol?
The canonical SMILES for 4-methoxy-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol is COc1ccc(O)c(C2=Nc3ccccc3N=C(c3cccs3)C2)c1.
What is the InChIKey of 4-methoxy-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol?
The InChIKey is AWGSHONTSWHLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c1-24-13-8-9-19(23)14(11-13)17-12-18(20-7-4-10-25-20)22-16-6-3-2-5-15(16)21-17/h2-11,23H,12H2,1H3.
What are the key properties of 4-methoxy-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol?
4-methoxy-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol has a molecular weight of 348.43 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol is sourced from PubChem (CID 890565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).