2-(dimethylamino)-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-3H-1,5-benzothiazepin-4-one

C20H24N2O3S — CID 122236668

IUPAC2-(dimethylamino)-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-3H-1,5-benzothiazepin-4-one
SMILESCCN1C(=O)C(O)C(c2ccc(OC)cc2)(N(C)C)Sc2ccccc21
InChIInChI=1S/C20H24N2O3S/c1-5-22-16-8-6-7-9-17(16)26-20(21(2)3,18(23)19(22)24)14-10-12-15(25-4)13-11-14/h6-13,18,23H,5H2,1-4H3
InChIKeyIIBSPZMHIAWSPC-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.93
Rot. Bonds4

About 2-(dimethylamino)-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-3H-1,5-benzothiazepin-4-one

2-(dimethylamino)-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-3H-1,5-benzothiazepin-4-one (PubChem CID 122236668) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-(dimethylamino)-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-3H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name2-(dimethylamino)-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-3H-1,5-benzothiazepin-4-one
PubChem CID122236668
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name2-(dimethylamino)-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-3H-1,5-benzothiazepin-4-one
SMILESCCN1C(=O)C(O)C(c2ccc(OC)cc2)(N(C)C)Sc2ccccc21
InChIInChI=1S/C20H24N2O3S/c1-5-22-16-8-6-7-9-17(16)26-20(21(2)3,18(23)19(22)24)14-10-12-15(25-4)13-11-14/h6-13,18,23H,5H2,1-4H3
InChIKeyIIBSPZMHIAWSPC-UHFFFAOYSA-N
XLogP2.93
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-3H-1,5-benzothiazepin-4-one?
The IUPAC name of 2-(dimethylamino)-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-3H-1,5-benzothiazepin-4-one (CID 122236668) is 2-(dimethylamino)-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-3H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 2-(dimethylamino)-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-3H-1,5-benzothiazepin-4-one?
The canonical SMILES for 2-(dimethylamino)-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-3H-1,5-benzothiazepin-4-one is CCN1C(=O)C(O)C(c2ccc(OC)cc2)(N(C)C)Sc2ccccc21.
What is the InChIKey of 2-(dimethylamino)-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-3H-1,5-benzothiazepin-4-one?
The InChIKey is IIBSPZMHIAWSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-5-22-16-8-6-7-9-17(16)26-20(21(2)3,18(23)19(22)24)14-10-12-15(25-4)13-11-14/h6-13,18,23H,5H2,1-4H3.
What are the key properties of 2-(dimethylamino)-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-3H-1,5-benzothiazepin-4-one?
2-(dimethylamino)-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-3H-1,5-benzothiazepin-4-one has a molecular weight of 372.49 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-3H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 122236668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).