(3S,5S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-1,2-benzothiazepin-4-one

C20H24N2O3S — CID 70053089

IUPAC(3S,5S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-1,2-benzothiazepin-4-one
SMILESCOc1ccc(N2Sc3ccccc3[C@H](CCN(C)C)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C20H24N2O3S/c1-21(2)13-12-17-16-6-4-5-7-18(16)26-22(20(24)19(17)23)14-8-10-15(25-3)11-9-14/h4-11,17,20,24H,12-13H2,1-3H3/t17-,20-/m0/s1
InChIKeyRQMFRFSNKMNDFU-PXNSSMCTSA-N
MW372.49 g/mol
LogP3.15
Rot. Bonds5

About (3S,5S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-1,2-benzothiazepin-4-one

(3S,5S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-1,2-benzothiazepin-4-one (PubChem CID 70053089) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is (3S,5S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-1,2-benzothiazepin-4-one.

Molecular Properties

Compound Name(3S,5S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-1,2-benzothiazepin-4-one
PubChem CID70053089
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name(3S,5S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-1,2-benzothiazepin-4-one
SMILESCOc1ccc(N2Sc3ccccc3[C@H](CCN(C)C)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C20H24N2O3S/c1-21(2)13-12-17-16-6-4-5-7-18(16)26-22(20(24)19(17)23)14-8-10-15(25-3)11-9-14/h4-11,17,20,24H,12-13H2,1-3H3/t17-,20-/m0/s1
InChIKeyRQMFRFSNKMNDFU-PXNSSMCTSA-N
XLogP3.15
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-1,2-benzothiazepin-4-one?
The IUPAC name of (3S,5S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-1,2-benzothiazepin-4-one (CID 70053089) is (3S,5S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-1,2-benzothiazepin-4-one.
What is the SMILES notation for (3S,5S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-1,2-benzothiazepin-4-one?
The canonical SMILES for (3S,5S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-1,2-benzothiazepin-4-one is COc1ccc(N2Sc3ccccc3[C@H](CCN(C)C)C(=O)[C@@H]2O)cc1.
What is the InChIKey of (3S,5S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-1,2-benzothiazepin-4-one?
The InChIKey is RQMFRFSNKMNDFU-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-21(2)13-12-17-16-6-4-5-7-18(16)26-22(20(24)19(17)23)14-8-10-15(25-3)11-9-14/h4-11,17,20,24H,12-13H2,1-3H3/t17-,20-/m0/s1.
What are the key properties of (3S,5S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-1,2-benzothiazepin-4-one?
(3S,5S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-1,2-benzothiazepin-4-one has a molecular weight of 372.49 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-1,2-benzothiazepin-4-one is sourced from PubChem (CID 70053089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).