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

C20H16FN3O3S — CID 135594959

IUPAC5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
SMILESCn1c(O)c(C2=Nc3ccccc3SC(c3ccc(F)cc3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C20H16FN3O3S/c1-24-19(26)17(18(25)23-20(24)27)14-10-16(11-6-8-12(21)9-7-11)28-15-5-3-2-4-13(15)22-14/h2-9,16,26H,10H2,1H3,(H,23,25,27)
InChIKeyBBYWQSFJVYIVCE-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.28
Rot. Bonds2

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

5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione (PubChem CID 135594959) has the molecular formula C20H16FN3O3S and a molecular weight of 397.43 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
PubChem CID135594959
Molecular FormulaC20H16FN3O3S
Molecular Weight397.43 g/mol
Exact Mass397.09
IUPAC Name5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
SMILESCn1c(O)c(C2=Nc3ccccc3SC(c3ccc(F)cc3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C20H16FN3O3S/c1-24-19(26)17(18(25)23-20(24)27)14-10-16(11-6-8-12(21)9-7-11)28-15-5-3-2-4-13(15)22-14/h2-9,16,26H,10H2,1H3,(H,23,25,27)
InChIKeyBBYWQSFJVYIVCE-UHFFFAOYSA-N
XLogP3.28
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-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 5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
The IUPAC name of 5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione (CID 135594959) is 5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione is Cn1c(O)c(C2=Nc3ccccc3SC(c3ccc(F)cc3)C2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
The InChIKey is BBYWQSFJVYIVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3S/c1-24-19(26)17(18(25)23-20(24)27)14-10-16(11-6-8-12(21)9-7-11)28-15-5-3-2-4-13(15)22-14/h2-9,16,26H,10H2,1H3,(H,23,25,27).
What are the key properties of 5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione has a molecular weight of 397.43 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 135594959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).