(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride

C20H24Cl2N2O3S — CID 70510120

IUPAC(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
SMILESCOc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2O)cc1.Cl
InChIInChI=1S/C20H23ClN2O3S.ClH/c1-22(2)10-11-23-16-9-6-14(21)12-17(16)27-19(18(24)20(23)25)13-4-7-15(26-3)8-5-13;/h4-9,12,18-19,24H,10-11H2,1-3H3;1H/t18-,19+;/m1./s1
InChIKeyJUKOYEHKIFHAJA-VOMIJIAVSA-N
MW443.40 g/mol
LogP3.87
Rot. Bonds5

About (2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride

(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride (PubChem CID 70510120) has the molecular formula C20H24Cl2N2O3S and a molecular weight of 443.40 g/mol. Its IUPAC name is (2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
PubChem CID70510120
Molecular FormulaC20H24Cl2N2O3S
Molecular Weight443.40 g/mol
Exact Mass442.09
IUPAC Name(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
SMILESCOc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2O)cc1.Cl
InChIInChI=1S/C20H23ClN2O3S.ClH/c1-22(2)10-11-23-16-9-6-14(21)12-17(16)27-19(18(24)20(23)25)13-4-7-15(26-3)8-5-13;/h4-9,12,18-19,24H,10-11H2,1-3H3;1H/t18-,19+;/m1./s1
InChIKeyJUKOYEHKIFHAJA-VOMIJIAVSA-N
XLogP3.87
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride?
The IUPAC name of (2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride (CID 70510120) is (2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride.
What is the SMILES notation for (2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride?
The canonical SMILES for (2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride is COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2O)cc1.Cl.
What is the InChIKey of (2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride?
The InChIKey is JUKOYEHKIFHAJA-VOMIJIAVSA-N. The full InChI is InChI=1S/C20H23ClN2O3S.ClH/c1-22(2)10-11-23-16-9-6-14(21)12-17(16)27-19(18(24)20(23)25)13-4-7-15(26-3)8-5-13;/h4-9,12,18-19,24H,10-11H2,1-3H3;1H/t18-,19+;/m1./s1.
What are the key properties of (2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride?
(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride has a molecular weight of 443.40 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride is sourced from PubChem (CID 70510120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).