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

C22H21N3O5S — CID 136836350

IUPAC6-hydroxy-5-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1cc([C@@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=Nc3ccccc3S2)ccc1O
InChIInChI=1S/C22H21N3O5S/c1-24-20(27)19(21(28)25(2)22(24)29)14-11-18(12-8-9-15(26)16(10-12)30-3)31-17-7-5-4-6-13(17)23-14/h4-10,18,26-27H,11H2,1-3H3/t18-/m0/s1
InChIKeyDATCSVUMAJWWJA-SFHVURJKSA-N
MW439.49 g/mol
LogP2.86
Rot. Bonds3

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

6-hydroxy-5-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 136836350) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 6-hydroxy-5-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID136836350
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name6-hydroxy-5-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1cc([C@@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=Nc3ccccc3S2)ccc1O
InChIInChI=1S/C22H21N3O5S/c1-24-20(27)19(21(28)25(2)22(24)29)14-11-18(12-8-9-15(26)16(10-12)30-3)31-17-7-5-4-6-13(17)23-14/h4-10,18,26-27H,11H2,1-3H3/t18-/m0/s1
InChIKeyDATCSVUMAJWWJA-SFHVURJKSA-N
XLogP2.86
TPSA106.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-hydroxy-5-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione with MolForge

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Related Compounds

6-hydroxy-5-[(2R)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 136749526
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
4-hydroxy-3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
CID 135688491
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
7-hydroxy-8-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-methylchromen-2-one
CID 136906107
7-hydroxy-8-[2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-methylchromen-2-one
CID 135847547
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
2-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methoxyphenol
CID 135748153
2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methoxyphenol
CID 2728681
5-[(3S)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 136830407
3-methoxy-2-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135748138

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 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) is 6-hydroxy-5-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione is COc1cc([C@@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=Nc3ccccc3S2)ccc1O.
What is the InChIKey of 6-hydroxy-5-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is DATCSVUMAJWWJA-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-24-20(27)19(21(28)25(2)22(24)29)14-11-18(12-8-9-15(26)16(10-12)30-3)31-17-7-5-4-6-13(17)23-14/h4-10,18,26-27H,11H2,1-3H3/t18-/m0/s1.
What are the key properties of 6-hydroxy-5-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione?
6-hydroxy-5-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 439.49 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 136836350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).