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

C26H21N3O4S — CID 136805152

IUPAC1-benzyl-6-hydroxy-5-[(2R)-2-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C1=Nc2ccccc2S[C@@H](c2cccc(O)c2)C1
InChIInChI=1S/C26H21N3O4S/c30-18-10-6-9-17(13-18)22-14-20(27-19-11-4-5-12-21(19)34-22)23-24(31)28-26(33)29(25(23)32)15-16-7-2-1-3-8-16/h1-13,22,30,32H,14-15H2,(H,28,31,33)/t22-/m1/s1
InChIKeyZVSNQKRFHADWOV-JOCHJYFZSA-N
MW471.54 g/mol
LogP4.35
Rot. Bonds4

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

1-benzyl-6-hydroxy-5-[(2R)-2-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione (PubChem CID 136805152) has the molecular formula C26H21N3O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is 1-benzyl-6-hydroxy-5-[(2R)-2-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-6-hydroxy-5-[(2R)-2-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione
PubChem CID136805152
Molecular FormulaC26H21N3O4S
Molecular Weight471.54 g/mol
Exact Mass471.13
IUPAC Name1-benzyl-6-hydroxy-5-[(2R)-2-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C1=Nc2ccccc2S[C@@H](c2cccc(O)c2)C1
InChIInChI=1S/C26H21N3O4S/c30-18-10-6-9-17(13-18)22-14-20(27-19-11-4-5-12-21(19)34-22)23-24(31)28-26(33)29(25(23)32)15-16-7-2-1-3-8-16/h1-13,22,30,32H,14-15H2,(H,28,31,33)/t22-/m1/s1
InChIKeyZVSNQKRFHADWOV-JOCHJYFZSA-N
XLogP4.35
TPSA107.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-hydroxy-5-[(2R)-2-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-6-hydroxy-5-[(2R)-2-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione (CID 136805152) is 1-benzyl-6-hydroxy-5-[(2R)-2-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-6-hydroxy-5-[(2R)-2-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-6-hydroxy-5-[(2R)-2-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C1=Nc2ccccc2S[C@@H](c2cccc(O)c2)C1.
What is the InChIKey of 1-benzyl-6-hydroxy-5-[(2R)-2-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione?
The InChIKey is ZVSNQKRFHADWOV-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H21N3O4S/c30-18-10-6-9-17(13-18)22-14-20(27-19-11-4-5-12-21(19)34-22)23-24(31)28-26(33)29(25(23)32)15-16-7-2-1-3-8-16/h1-13,22,30,32H,14-15H2,(H,28,31,33)/t22-/m1/s1.
What are the key properties of 1-benzyl-6-hydroxy-5-[(2R)-2-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione?
1-benzyl-6-hydroxy-5-[(2R)-2-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione has a molecular weight of 471.54 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-hydroxy-5-[(2R)-2-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 136805152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).