2-[4-(4-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol

C29H26N2O3S — CID 135937278

IUPAC2-[4-(4-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol
SMILESCOc1ccc(NCC2C(c3ccc(O)cc3)=Nc3ccccc3SC2c2ccccc2O)cc1
InChIInChI=1S/C29H26N2O3S/c1-34-22-16-12-20(13-17-22)30-18-24-28(19-10-14-21(32)15-11-19)31-25-7-3-5-9-27(25)35-29(24)23-6-2-4-8-26(23)33/h2-17,24,29-30,32-33H,18H2,1H3
InChIKeyWYDWLUGKXWCUJC-UHFFFAOYSA-N
MW482.61 g/mol
LogP6.80
Rot. Bonds6

About 2-[4-(4-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol

2-[4-(4-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol (PubChem CID 135937278) has the molecular formula C29H26N2O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-[4-(4-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-(4-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol
PubChem CID135937278
Molecular FormulaC29H26N2O3S
Molecular Weight482.61 g/mol
Exact Mass482.17
IUPAC Name2-[4-(4-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol
SMILESCOc1ccc(NCC2C(c3ccc(O)cc3)=Nc3ccccc3SC2c2ccccc2O)cc1
InChIInChI=1S/C29H26N2O3S/c1-34-22-16-12-20(13-17-22)30-18-24-28(19-10-14-21(32)15-11-19)31-25-7-3-5-9-27(25)35-29(24)23-6-2-4-8-26(23)33/h2-17,24,29-30,32-33H,18H2,1H3
InChIKeyWYDWLUGKXWCUJC-UHFFFAOYSA-N
XLogP6.80
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-chlorophenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol
CID 135937319
4-[(3E)-2-(2-chlorophenyl)-3-[(4-methoxyanilino)methylidene]-1,5-benzothiazepin-4-yl]phenol
CID 135936985
(3aS,8bS)-3-(4-methoxyphenyl)-3a,8b-dihydro-[1]benzothiolo[2,3-d][1,2]oxazole
CID 100951293
N-(4-chlorophenyl)-2-[(2R)-3-(4-methoxyphenyl)-2H-1,4-benzothiazin-2-yl]acetamide
CID 92700482
N-(3,4-dimethoxyphenyl)-2-[(2S)-3-(4-methoxyphenyl)-2H-1,4-benzothiazin-2-yl]acetamide
CID 92868308
4-[3-[(4-chloroanilino)methyl]-4-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzoxazepin-2-yl]phenol
CID 135937317
3-chloro-N-[[2-(4-methoxyphenyl)-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline
CID 11786787
2-(4-methoxyphenyl)-3H-indole-3-carbaldehyde
CID 174973415
2-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenol
CID 10612032
(6aR,7S)-7-(4-methoxyphenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine
CID 7201218
4-[3-[(3-chloroanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]-2-methoxyphenol
CID 11273586
benzene-1,2-diol;4-methoxyphenol
CID 70292826

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol?
The IUPAC name of 2-[4-(4-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol (CID 135937278) is 2-[4-(4-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol.
What is the SMILES notation for 2-[4-(4-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol?
The canonical SMILES for 2-[4-(4-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol is COc1ccc(NCC2C(c3ccc(O)cc3)=Nc3ccccc3SC2c2ccccc2O)cc1.
What is the InChIKey of 2-[4-(4-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol?
The InChIKey is WYDWLUGKXWCUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O3S/c1-34-22-16-12-20(13-17-22)30-18-24-28(19-10-14-21(32)15-11-19)31-25-7-3-5-9-27(25)35-29(24)23-6-2-4-8-26(23)33/h2-17,24,29-30,32-33H,18H2,1H3.
What are the key properties of 2-[4-(4-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol?
2-[4-(4-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol has a molecular weight of 482.61 g/mol, XLogP of 6.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol is sourced from PubChem (CID 135937278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).