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

C23H23N3O4S — CID 135594862

IUPAC5-[2-(4-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCCOc1ccc(C2CC(c3c(O)n(C)c(=O)n(C)c3=O)=Nc3ccccc3S2)cc1
InChIInChI=1S/C23H23N3O4S/c1-4-30-15-11-9-14(10-12-15)19-13-17(24-16-7-5-6-8-18(16)31-19)20-21(27)25(2)23(29)26(3)22(20)28/h5-12,19,27H,4,13H2,1-3H3
InChIKeyBIAJNRBGSUHKDK-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.55
Rot. Bonds4

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

5-[2-(4-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 135594862) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 5-[2-(4-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(4-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
PubChem CID135594862
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name5-[2-(4-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCCOc1ccc(C2CC(c3c(O)n(C)c(=O)n(C)c3=O)=Nc3ccccc3S2)cc1
InChIInChI=1S/C23H23N3O4S/c1-4-30-15-11-9-14(10-12-15)19-13-17(24-16-7-5-6-8-18(16)31-19)20-21(27)25(2)23(29)26(3)22(20)28/h5-12,19,27H,4,13H2,1-3H3
InChIKeyBIAJNRBGSUHKDK-UHFFFAOYSA-N
XLogP3.55
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[2-(4-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 135594862) is 5-[2-(4-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-(4-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[2-(4-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is CCOc1ccc(C2CC(c3c(O)n(C)c(=O)n(C)c3=O)=Nc3ccccc3S2)cc1.
What is the InChIKey of 5-[2-(4-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is BIAJNRBGSUHKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-4-30-15-11-9-14(10-12-15)19-13-17(24-16-7-5-6-8-18(16)31-19)20-21(27)25(2)23(29)26(3)22(20)28/h5-12,19,27H,4,13H2,1-3H3.
What are the key properties of 5-[2-(4-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
5-[2-(4-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 437.52 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 135594862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).