1-butyl-5-[2-(2,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxypyrimidine-2,4-dione

C25H27N3O5S — CID 135594896

IUPAC1-butyl-5-[2-(2,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(C2=Nc3ccccc3SC(c3ccc(OC)cc3OC)C2)c(=O)[nH]c1=O
InChIInChI=1S/C25H27N3O5S/c1-4-5-12-28-24(30)22(23(29)27-25(28)31)18-14-21(34-20-9-7-6-8-17(20)26-18)16-11-10-15(32-2)13-19(16)33-3/h6-11,13,21,30H,4-5,12,14H2,1-3H3,(H,27,29,31)
InChIKeyRUQICUXQFABRJG-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.42
Rot. Bonds7

About 1-butyl-5-[2-(2,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxypyrimidine-2,4-dione

1-butyl-5-[2-(2,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 135594896) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is 1-butyl-5-[2-(2,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-5-[2-(2,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxypyrimidine-2,4-dione
PubChem CID135594896
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name1-butyl-5-[2-(2,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(C2=Nc3ccccc3SC(c3ccc(OC)cc3OC)C2)c(=O)[nH]c1=O
InChIInChI=1S/C25H27N3O5S/c1-4-5-12-28-24(30)22(23(29)27-25(28)31)18-14-21(34-20-9-7-6-8-17(20)26-18)16-11-10-15(32-2)13-19(16)33-3/h6-11,13,21,30H,4-5,12,14H2,1-3H3,(H,27,29,31)
InChIKeyRUQICUXQFABRJG-UHFFFAOYSA-N
XLogP4.42
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[2-(2,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-butyl-5-[2-(2,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxypyrimidine-2,4-dione (CID 135594896) is 1-butyl-5-[2-(2,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-5-[2-(2,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-5-[2-(2,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxypyrimidine-2,4-dione is CCCCn1c(O)c(C2=Nc3ccccc3SC(c3ccc(OC)cc3OC)C2)c(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-5-[2-(2,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is RUQICUXQFABRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-4-5-12-28-24(30)22(23(29)27-25(28)31)18-14-21(34-20-9-7-6-8-17(20)26-18)16-11-10-15(32-2)13-19(16)33-3/h6-11,13,21,30H,4-5,12,14H2,1-3H3,(H,27,29,31).
What are the key properties of 1-butyl-5-[2-(2,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxypyrimidine-2,4-dione?
1-butyl-5-[2-(2,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 481.57 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[2-(2,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 135594896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).