6-hydroxy-1-(2-methoxyphenyl)-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione

C24H19N3O4S2 — CID 135594923

IUPAC6-hydroxy-1-(2-methoxyphenyl)-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione
SMILESCOc1ccccc1-n1c(O)c(C2=Nc3ccccc3SC(c3cccs3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C24H19N3O4S2/c1-31-17-9-4-3-8-16(17)27-23(29)21(22(28)26-24(27)30)15-13-20(19-11-6-12-32-19)33-18-10-5-2-7-14(18)25-15/h2-12,20,29H,13H2,1H3,(H,26,28,30)
InChIKeyWFILUJOBXRNYMF-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.66
Rot. Bonds4

About 6-hydroxy-1-(2-methoxyphenyl)-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione

6-hydroxy-1-(2-methoxyphenyl)-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione (PubChem CID 135594923) has the molecular formula C24H19N3O4S2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 6-hydroxy-1-(2-methoxyphenyl)-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-1-(2-methoxyphenyl)-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione
PubChem CID135594923
Molecular FormulaC24H19N3O4S2
Molecular Weight477.57 g/mol
Exact Mass477.08
IUPAC Name6-hydroxy-1-(2-methoxyphenyl)-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione
SMILESCOc1ccccc1-n1c(O)c(C2=Nc3ccccc3SC(c3cccs3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C24H19N3O4S2/c1-31-17-9-4-3-8-16(17)27-23(29)21(22(28)26-24(27)30)15-13-20(19-11-6-12-32-19)33-18-10-5-2-7-14(18)25-15/h2-12,20,29H,13H2,1H3,(H,26,28,30)
InChIKeyWFILUJOBXRNYMF-UHFFFAOYSA-N
XLogP4.66
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-hydroxy-1-(2-methoxyphenyl)-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-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-1-(2-methoxyphenyl)-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-1-(2-methoxyphenyl)-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione (CID 135594923) is 6-hydroxy-1-(2-methoxyphenyl)-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-1-(2-methoxyphenyl)-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-1-(2-methoxyphenyl)-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione is COc1ccccc1-n1c(O)c(C2=Nc3ccccc3SC(c3cccs3)C2)c(=O)[nH]c1=O.
What is the InChIKey of 6-hydroxy-1-(2-methoxyphenyl)-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione?
The InChIKey is WFILUJOBXRNYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4S2/c1-31-17-9-4-3-8-16(17)27-23(29)21(22(28)26-24(27)30)15-13-20(19-11-6-12-32-19)33-18-10-5-2-7-14(18)25-15/h2-12,20,29H,13H2,1H3,(H,26,28,30).
What are the key properties of 6-hydroxy-1-(2-methoxyphenyl)-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione?
6-hydroxy-1-(2-methoxyphenyl)-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione has a molecular weight of 477.57 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-(2-methoxyphenyl)-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 135594923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).