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

C27H23NO3S — CID 177454275

IUPAC3,5-dimethoxy-2-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
SMILESCOc1cc(O)c(C2=Nc3ccccc3SC(c3cccc4ccccc34)C2)c(OC)c1
InChIInChI=1S/C27H23NO3S/c1-30-18-14-23(29)27(24(15-18)31-2)22-16-26(32-25-13-6-5-12-21(25)28-22)20-11-7-9-17-8-3-4-10-19(17)20/h3-15,26,29H,16H2,1-2H3
InChIKeyDCJZINSZACDNSO-UHFFFAOYSA-N
MW441.55 g/mol
LogP6.92
Rot. Bonds4

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

3,5-dimethoxy-2-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol (PubChem CID 177454275) has the molecular formula C27H23NO3S and a molecular weight of 441.55 g/mol. Its IUPAC name is 3,5-dimethoxy-2-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol.

Molecular Properties

Compound Name3,5-dimethoxy-2-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
PubChem CID177454275
Molecular FormulaC27H23NO3S
Molecular Weight441.55 g/mol
Exact Mass441.14
IUPAC Name3,5-dimethoxy-2-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol
SMILESCOc1cc(O)c(C2=Nc3ccccc3SC(c3cccc4ccccc34)C2)c(OC)c1
InChIInChI=1S/C27H23NO3S/c1-30-18-14-23(29)27(24(15-18)31-2)22-16-26(32-25-13-6-5-12-21(25)28-22)20-11-7-9-17-8-3-4-10-19(17)20/h3-15,26,29H,16H2,1-2H3
InChIKeyDCJZINSZACDNSO-UHFFFAOYSA-N
XLogP6.92
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

3-methoxy-2-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135748138
4-hydroxy-3-[(2R)-2-(2-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 137168763
3,5-dimethoxy-2-[3-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenol
CID 177249115
5-[(2S)-4-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]-2-methoxyphenol
CID 135748151
2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methoxyphenol
CID 2728681
2-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methoxyphenol
CID 135748153
4-hydroxy-3-[(2S)-2-(2-hydroxy-5-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 135737071
4-[4-[(6-chloro-3-pyridinyl)methoxy]phenyl]-2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepine
CID 141453148
1-butyl-5-[2-(2,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxypyrimidine-2,4-dione
CID 135594896
2-(2-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 5054806
3,5-dimethoxy-2-[2-(pyridin-2-ylmethyl)-2H-1,4-benzothiazin-3-yl]phenol
CID 135862953
(2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 1185816

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-2-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol?
The IUPAC name of 3,5-dimethoxy-2-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol (CID 177454275) is 3,5-dimethoxy-2-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol.
What is the SMILES notation for 3,5-dimethoxy-2-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol?
The canonical SMILES for 3,5-dimethoxy-2-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol is COc1cc(O)c(C2=Nc3ccccc3SC(c3cccc4ccccc34)C2)c(OC)c1.
What is the InChIKey of 3,5-dimethoxy-2-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol?
The InChIKey is DCJZINSZACDNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO3S/c1-30-18-14-23(29)27(24(15-18)31-2)22-16-26(32-25-13-6-5-12-21(25)28-22)20-11-7-9-17-8-3-4-10-19(17)20/h3-15,26,29H,16H2,1-2H3.
What are the key properties of 3,5-dimethoxy-2-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol?
3,5-dimethoxy-2-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol has a molecular weight of 441.55 g/mol, XLogP of 6.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-2-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenol is sourced from PubChem (CID 177454275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).