3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol

C19H15NOS2 — CID 44587544

IUPAC3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
SMILESOc1cccc(C2=Nc3ccccc3SC(c3cccs3)C2)c1
InChIInChI=1S/C19H15NOS2/c21-14-6-3-5-13(11-14)16-12-19(18-9-4-10-22-18)23-17-8-2-1-7-15(17)20-16/h1-11,19,21H,12H2
InChIKeyRPBZUFRIXGCULF-UHFFFAOYSA-N
MW337.47 g/mol
LogP5.81
Rot. Bonds2

About 3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol

3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol (PubChem CID 44587544) has the molecular formula C19H15NOS2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol.

Molecular Properties

Compound Name3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
PubChem CID44587544
Molecular FormulaC19H15NOS2
Molecular Weight337.47 g/mol
Exact Mass337.06
IUPAC Name3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
SMILESOc1cccc(C2=Nc3ccccc3SC(c3cccs3)C2)c1
InChIInChI=1S/C19H15NOS2/c21-14-6-3-5-13(11-14)16-12-19(18-9-4-10-22-18)23-17-8-2-1-7-15(17)20-16/h1-11,19,21H,12H2
InChIKeyRPBZUFRIXGCULF-UHFFFAOYSA-N
XLogP5.81
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.47
LogP ≤ 55.81
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
(2Z)-2-(1-anilinoethylidene)-1-benzothiophen-3-one
CID 744673
2-(2-Methoxyphenyl)-4-(2-thienyl)-2,3-dihydro-1,5-benzothiazepine
CID 4263739
2-(4-Methoxyphenyl)-4-(thiophen-2-yl)-2,3-dihydro-1,5-benzothiazepine
CID 3122807
4-(2-Thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
CID 136498868
4-Methyl-6-(4-thiophen-2-yl-1,3-dihydro-1,5-benzodiazepin-2-ylidene)-1-cyclohexa-2,4-dienone
CID 1386107
2-[2-(4-Hydroxyphenyl)-2,3-dihydrobenzo[b][1,4]thiazepin-4-yl]phenol
CID 2728676
3-[4-(3-Hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol
CID 44587494
3-[4-(4-Hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol
CID 136498869
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol?
The IUPAC name of 3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol (CID 44587544) is 3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol.
What is the SMILES notation for 3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol?
The canonical SMILES for 3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol is Oc1cccc(C2=Nc3ccccc3SC(c3cccs3)C2)c1.
What is the InChIKey of 3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol?
The InChIKey is RPBZUFRIXGCULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NOS2/c21-14-6-3-5-13(11-14)16-12-19(18-9-4-10-22-18)23-17-8-2-1-7-15(17)20-16/h1-11,19,21H,12H2.
What are the key properties of 3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol?
3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol has a molecular weight of 337.47 g/mol, XLogP of 5.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol is sourced from PubChem (CID 44587544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).