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

C24H19N3O3S — CID 135594956

IUPAC6-hydroxy-1-methyl-5-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione
SMILESCn1c(O)c(C2=Nc3ccccc3SC(c3cccc4ccccc34)C2)c(=O)[nH]c1=O
InChIInChI=1S/C24H19N3O3S/c1-27-23(29)21(22(28)26-24(27)30)18-13-20(31-19-12-5-4-11-17(19)25-18)16-10-6-8-14-7-2-3-9-15(14)16/h2-12,20,29H,13H2,1H3,(H,26,28,30)
InChIKeyFNTKSVKKVLQCBV-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.29
Rot. Bonds2

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

6-hydroxy-1-methyl-5-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione (PubChem CID 135594956) has the molecular formula C24H19N3O3S and a molecular weight of 429.50 g/mol. Its IUPAC name is 6-hydroxy-1-methyl-5-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-1-methyl-5-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione
PubChem CID135594956
Molecular FormulaC24H19N3O3S
Molecular Weight429.50 g/mol
Exact Mass429.11
IUPAC Name6-hydroxy-1-methyl-5-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione
SMILESCn1c(O)c(C2=Nc3ccccc3SC(c3cccc4ccccc34)C2)c(=O)[nH]c1=O
InChIInChI=1S/C24H19N3O3S/c1-27-23(29)21(22(28)26-24(27)30)18-13-20(31-19-12-5-4-11-17(19)25-18)16-10-6-8-14-7-2-3-9-15(14)16/h2-12,20,29H,13H2,1H3,(H,26,28,30)
InChIKeyFNTKSVKKVLQCBV-UHFFFAOYSA-N
XLogP4.29
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-methyl-5-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-1-methyl-5-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione (CID 135594956) is 6-hydroxy-1-methyl-5-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-1-methyl-5-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-1-methyl-5-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione is Cn1c(O)c(C2=Nc3ccccc3SC(c3cccc4ccccc34)C2)c(=O)[nH]c1=O.
What is the InChIKey of 6-hydroxy-1-methyl-5-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione?
The InChIKey is FNTKSVKKVLQCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3S/c1-27-23(29)21(22(28)26-24(27)30)18-13-20(31-19-12-5-4-11-17(19)25-18)16-10-6-8-14-7-2-3-9-15(14)16/h2-12,20,29H,13H2,1H3,(H,26,28,30).
What are the key properties of 6-hydroxy-1-methyl-5-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione?
6-hydroxy-1-methyl-5-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione has a molecular weight of 429.50 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-methyl-5-(2-naphthalen-1-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 135594956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).