(2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine

C24H23NO3S — CID 1185816

IUPAC(2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
SMILESCOc1ccc(C2=Nc3ccccc3S[C@@H](c3ccc(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C24H23NO3S/c1-26-18-11-8-16(9-12-18)20-15-24(29-23-7-5-4-6-19(23)25-20)17-10-13-21(27-2)22(14-17)28-3/h4-14,24H,15H2,1-3H3/t24-/m1/s1
InChIKeyWIVVYVCCVGDHBF-XMMPIXPASA-N
MW405.52 g/mol
LogP6.07
Rot. Bonds5

About (2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine

(2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine (PubChem CID 1185816) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name(2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
PubChem CID1185816
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Name(2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
SMILESCOc1ccc(C2=Nc3ccccc3S[C@@H](c3ccc(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C24H23NO3S/c1-26-18-11-8-16(9-12-18)20-15-24(29-23-7-5-4-6-19(23)25-20)17-10-13-21(27-2)22(14-17)28-3/h4-14,24H,15H2,1-3H3/t24-/m1/s1
InChIKeyWIVVYVCCVGDHBF-XMMPIXPASA-N
XLogP6.07
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxy-3-methylphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 58494578
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
(2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine
CID 726473
5-[(2S)-4-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]-2-methoxyphenol
CID 135748151
4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine
CID 14225908
4-chloro-2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol
CID 135905701
4-[9-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135405250
2-(2-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 5054806
[5-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-3-methyl-1-benzofuran-2-yl]-(4-methylphenyl)methanone
CID 124819195
5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 136879682
(2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 7773778

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of (2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine (CID 1185816) is (2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for (2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for (2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine is COc1ccc(C2=Nc3ccccc3S[C@@H](c3ccc(OC)c(OC)c3)C2)cc1.
What is the InChIKey of (2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is WIVVYVCCVGDHBF-XMMPIXPASA-N. The full InChI is InChI=1S/C24H23NO3S/c1-26-18-11-8-16(9-12-18)20-15-24(29-23-7-5-4-6-19(23)25-20)17-10-13-21(27-2)22(14-17)28-3/h4-14,24H,15H2,1-3H3/t24-/m1/s1.
What are the key properties of (2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine?
(2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 405.52 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 1185816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).