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

C22H22N4O3S — CID 136917263

IUPAC5-[(2R)-2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
SMILESCN(C)c1ccc([C@H]2CC(c3c(O)n(C)c(=O)[nH]c3=O)=Nc3ccccc3S2)cc1
InChIInChI=1S/C22H22N4O3S/c1-25(2)14-10-8-13(9-11-14)18-12-16(23-15-6-4-5-7-17(15)30-18)19-20(27)24-22(29)26(3)21(19)28/h4-11,18,28H,12H2,1-3H3,(H,24,27,29)/t18-/m1/s1
InChIKeyKBKJGKWCHBXPDW-GOSISDBHSA-N
MW422.51 g/mol
LogP3.20
Rot. Bonds3

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

5-[(2R)-2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione (PubChem CID 136917263) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 5-[(2R)-2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2R)-2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
PubChem CID136917263
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name5-[(2R)-2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
SMILESCN(C)c1ccc([C@H]2CC(c3c(O)n(C)c(=O)[nH]c3=O)=Nc3ccccc3S2)cc1
InChIInChI=1S/C22H22N4O3S/c1-25(2)14-10-8-13(9-11-14)18-12-16(23-15-6-4-5-7-17(15)30-18)19-20(27)24-22(29)26(3)21(19)28/h4-11,18,28H,12H2,1-3H3,(H,24,27,29)/t18-/m1/s1
InChIKeyKBKJGKWCHBXPDW-GOSISDBHSA-N
XLogP3.20
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-1-methyl-5-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione
CID 136805198
6-hydroxy-1-methyl-5-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one
CID 135896769
6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 136879685
6-hydroxy-1-methyl-2-sulfanylidene-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidin-4-one
CID 135896770
5-[(3R)-2-acetyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 135775172
6-hydroxy-5-[(2R)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 136749526
1-butyl-5-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 136879816
1-benzyl-6-hydroxy-5-[(2R)-2-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione
CID 136805152
1-butyl-6-hydroxy-5-[(2R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione
CID 136805124
1-butyl-5-[2-(4-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135896777
1-butyl-6-hydroxy-5-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one
CID 136879798
6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-prop-2-enylpyrimidine-2,4-dione
CID 136805119

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
The IUPAC name of 5-[(2R)-2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione (CID 136917263) is 5-[(2R)-2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2R)-2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(2R)-2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione is CN(C)c1ccc([C@H]2CC(c3c(O)n(C)c(=O)[nH]c3=O)=Nc3ccccc3S2)cc1.
What is the InChIKey of 5-[(2R)-2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
The InChIKey is KBKJGKWCHBXPDW-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-25(2)14-10-8-13(9-11-14)18-12-16(23-15-6-4-5-7-17(15)30-18)19-20(27)24-22(29)26(3)21(19)28/h4-11,18,28H,12H2,1-3H3,(H,24,27,29)/t18-/m1/s1.
What are the key properties of 5-[(2R)-2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
5-[(2R)-2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione has a molecular weight of 422.51 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 136917263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).