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

C22H21N3O4S — CID 135594871

IUPAC6-hydroxy-5-[2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccccc1C1CC(c2c(O)n(C)c(=O)n(C)c2=O)=Nc2ccccc2S1
InChIInChI=1S/C22H21N3O4S/c1-24-20(26)19(21(27)25(2)22(24)28)15-12-18(13-8-4-6-10-16(13)29-3)30-17-11-7-5-9-14(17)23-15/h4-11,18,26H,12H2,1-3H3
InChIKeyYGVSJCXINWEJQC-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.16
Rot. Bonds3

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

6-hydroxy-5-[2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 135594871) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 6-hydroxy-5-[2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID135594871
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name6-hydroxy-5-[2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccccc1C1CC(c2c(O)n(C)c(=O)n(C)c2=O)=Nc2ccccc2S1
InChIInChI=1S/C22H21N3O4S/c1-24-20(26)19(21(27)25(2)22(24)28)15-12-18(13-8-4-6-10-16(13)29-3)30-17-11-7-5-9-14(17)23-15/h4-11,18,26H,12H2,1-3H3
InChIKeyYGVSJCXINWEJQC-UHFFFAOYSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione (CID 135594871) is 6-hydroxy-5-[2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione is COc1ccccc1C1CC(c2c(O)n(C)c(=O)n(C)c2=O)=Nc2ccccc2S1.
What is the InChIKey of 6-hydroxy-5-[2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is YGVSJCXINWEJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-24-20(26)19(21(27)25(2)22(24)28)15-12-18(13-8-4-6-10-16(13)29-3)30-17-11-7-5-9-14(17)23-15/h4-11,18,26H,12H2,1-3H3.
What are the key properties of 6-hydroxy-5-[2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione?
6-hydroxy-5-[2-(2-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-[2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 135594871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).