6-hydroxy-5-[(2R)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione

C22H21N3O4S — CID 136749526

IUPAC6-hydroxy-5-[(2R)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=Nc3ccccc3S2)cc1
InChIInChI=1S/C22H21N3O4S/c1-24-20(26)19(21(27)25(2)22(24)28)16-12-18(13-8-10-14(29-3)11-9-13)30-17-7-5-4-6-15(17)23-16/h4-11,18,26H,12H2,1-3H3/t18-/m1/s1
InChIKeySRZRANFWZQWWGQ-GOSISDBHSA-N
MW423.49 g/mol
LogP3.16
Rot. Bonds3

About 6-hydroxy-5-[(2R)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione

6-hydroxy-5-[(2R)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 136749526) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 6-hydroxy-5-[(2R)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[(2R)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID136749526
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name6-hydroxy-5-[(2R)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=Nc3ccccc3S2)cc1
InChIInChI=1S/C22H21N3O4S/c1-24-20(26)19(21(27)25(2)22(24)28)16-12-18(13-8-10-14(29-3)11-9-13)30-17-7-5-4-6-15(17)23-16/h4-11,18,26H,12H2,1-3H3/t18-/m1/s1
InChIKeySRZRANFWZQWWGQ-GOSISDBHSA-N
XLogP3.16
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-hydroxy-5-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 136836350
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
6-hydroxy-1,3-dimethyl-2-sulfanylidene-5-[(2S)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidin-4-one
CID 136879715
6-hydroxy-1-methyl-5-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione
CID 136805198
6-hydroxy-5-[(3S)-3-(4-methoxyphenyl)-2-methyl-3,4-dihydropyrazol-5-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 136917266
(2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine
CID 726473
5-[(2R)-2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136917263
6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 136879685
5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 136762105
3-methoxy-2-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135748138
(2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 1185816
4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine
CID 14225908

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(2R)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[(2R)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione (CID 136749526) is 6-hydroxy-5-[(2R)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[(2R)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[(2R)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione is COc1ccc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=Nc3ccccc3S2)cc1.
What is the InChIKey of 6-hydroxy-5-[(2R)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is SRZRANFWZQWWGQ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-24-20(26)19(21(27)25(2)22(24)28)16-12-18(13-8-10-14(29-3)11-9-13)30-17-7-5-4-6-15(17)23-16/h4-11,18,26H,12H2,1-3H3/t18-/m1/s1.
What are the key properties of 6-hydroxy-5-[(2R)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione?
6-hydroxy-5-[(2R)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 423.49 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(2R)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 136749526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).