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

C25H27N3O6S — CID 136805124

IUPAC1-butyl-6-hydroxy-5-[(2R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione
SMILESCCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3cc(OC)c(O)c(OC)c3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C25H27N3O6S/c1-4-5-10-28-24(31)21(23(30)27-25(28)32)16-13-20(35-19-9-7-6-8-15(19)26-16)14-11-17(33-2)22(29)18(12-14)34-3/h6-9,11-12,20,29,31H,4-5,10,13H2,1-3H3,(H,27,30,32)/t20-/m1/s1
InChIKeyVTHNVKVQCDZMBK-HXUWFJFHSA-N
MW497.57 g/mol
LogP4.12
Rot. Bonds7

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

1-butyl-6-hydroxy-5-[(2R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione (PubChem CID 136805124) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is 1-butyl-6-hydroxy-5-[(2R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-6-hydroxy-5-[(2R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione
PubChem CID136805124
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name1-butyl-6-hydroxy-5-[(2R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione
SMILESCCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3cc(OC)c(O)c(OC)c3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C25H27N3O6S/c1-4-5-10-28-24(31)21(23(30)27-25(28)32)16-13-20(35-19-9-7-6-8-15(19)26-16)14-11-17(33-2)22(29)18(12-14)34-3/h6-9,11-12,20,29,31H,4-5,10,13H2,1-3H3,(H,27,30,32)/t20-/m1/s1
InChIKeyVTHNVKVQCDZMBK-HXUWFJFHSA-N
XLogP4.12
TPSA126.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-butyl-5-[2-(2,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxypyrimidine-2,4-dione
CID 135594896
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
1-butyl-5-[2-(4-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135896777
1-butyl-5-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 136879816
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
1-butyl-5-[2-(2-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135896787
6-hydroxy-1-methyl-5-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione
CID 136805198
1-butyl-6-hydroxy-5-[(2S)-2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one
CID 136879651
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
1-benzyl-6-hydroxy-5-[(2R)-2-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione
CID 136805152
5-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 135970125
5-[(2R)-2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136917263

Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-hydroxy-5-[(2R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 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) is 1-butyl-6-hydroxy-5-[(2R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-6-hydroxy-5-[(2R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-6-hydroxy-5-[(2R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione is CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3cc(OC)c(O)c(OC)c3)C2)c(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-6-hydroxy-5-[(2R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione?
The InChIKey is VTHNVKVQCDZMBK-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-4-5-10-28-24(31)21(23(30)27-25(28)32)16-13-20(35-19-9-7-6-8-15(19)26-16)14-11-17(33-2)22(29)18(12-14)34-3/h6-9,11-12,20,29,31H,4-5,10,13H2,1-3H3,(H,27,30,32)/t20-/m1/s1.
What are the key properties of 1-butyl-6-hydroxy-5-[(2R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione?
1-butyl-6-hydroxy-5-[(2R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione has a molecular weight of 497.57 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-hydroxy-5-[(2R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 136805124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).