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

C20H16N2OS — CID 1386107

IUPAC4-methyl-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol
SMILESCc1ccc(O)c(C2=Nc3ccccc3N=C(c3cccs3)C2)c1
InChIInChI=1S/C20H16N2OS/c1-13-8-9-19(23)14(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
InChIKeyLDCRJHTVWQFOCB-UHFFFAOYSA-N
MW332.43 g/mol
LogP5.41
Rot. Bonds2

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

4-methyl-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol (PubChem CID 1386107) has the molecular formula C20H16N2OS and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-methyl-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol.

Molecular Properties

Compound Name4-methyl-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol
PubChem CID1386107
Molecular FormulaC20H16N2OS
Molecular Weight332.43 g/mol
Exact Mass332.10
IUPAC Name4-methyl-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol
SMILESCc1ccc(O)c(C2=Nc3ccccc3N=C(c3cccs3)C2)c1
InChIInChI=1S/C20H16N2OS/c1-13-8-9-19(23)14(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
InChIKeyLDCRJHTVWQFOCB-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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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
4-methoxy-2-[4-(2-thienyl)-3H-1,5-benzodiazepin-2-yl]phenol
CID 890565
4-(2-Thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
CID 136498868
2-[2-(4-Hydroxyphenyl)-2,3-dihydrobenzo[b][1,4]thiazepin-4-yl]phenol
CID 2728676
(E)-3-(2-(thiophene-2-yl)-2,3-dihydrobenzo(b)(1,4)thiazepin-4-yl)phenol
CID 44587544
2-(4-Methylphenyl)-4-(2-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 2728674
2-(2-Phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
CID 3706065
4-(2-Phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
CID 2728665
p-[(S)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 702776
2-[4-(4-Hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol
CID 135937365
2-(1-Oxido-4-(2-thienyl)-2,3-dihydro-1,5-benzothiazepin-2-yl)phenol
CID 364784

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol?
The IUPAC name of 4-methyl-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol (CID 1386107) is 4-methyl-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol.
What is the SMILES notation for 4-methyl-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol?
The canonical SMILES for 4-methyl-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol is Cc1ccc(O)c(C2=Nc3ccccc3N=C(c3cccs3)C2)c1.
What is the InChIKey of 4-methyl-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol?
The InChIKey is LDCRJHTVWQFOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2OS/c1-13-8-9-19(23)14(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 4-methyl-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol?
4-methyl-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-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 4-methyl-2-(2-thiophen-2-yl-3H-1,5-benzodiazepin-4-yl)phenol is sourced from PubChem (CID 1386107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).