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

C21H26Cl2N2O3S — CID 70453277

IUPAC(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-3-methoxy-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]2OC)cc1.Cl
InChIInChI=1S/C21H25ClN2O3S.ClH/c1-23(2)11-12-24-17-10-7-15(22)13-18(17)28-20(19(27-4)21(24)25)14-5-8-16(26-3)9-6-14;/h5-10,13,19-20H,11-12H2,1-4H3;1H/t19-,20+;/m0./s1
InChIKeyQKMDTNOBVLFHTE-CMXBXVFLSA-N
MW457.42 g/mol
LogP4.53
Rot. Bonds6

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

(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride (PubChem CID 70453277) has the molecular formula C21H26Cl2N2O3S and a molecular weight of 457.42 g/mol. Its IUPAC name is (2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride.

Molecular Properties

Compound Name(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
PubChem CID70453277
Molecular FormulaC21H26Cl2N2O3S
Molecular Weight457.42 g/mol
Exact Mass456.10
IUPAC Name(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-3-methoxy-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]2OC)cc1.Cl
InChIInChI=1S/C21H25ClN2O3S.ClH/c1-23(2)11-12-24-17-10-7-15(22)13-18(17)28-20(19(27-4)21(24)25)14-5-8-16(26-3)9-6-14;/h5-10,13,19-20H,11-12H2,1-4H3;1H/t19-,20+;/m0./s1
InChIKeyQKMDTNOBVLFHTE-CMXBXVFLSA-N
XLogP4.53
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride?
The IUPAC name of (2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride (CID 70453277) is (2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride.
What is the SMILES notation for (2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride?
The canonical SMILES for (2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-3-methoxy-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]2OC)cc1.Cl.
What is the InChIKey of (2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride?
The InChIKey is QKMDTNOBVLFHTE-CMXBXVFLSA-N. The full InChI is InChI=1S/C21H25ClN2O3S.ClH/c1-23(2)11-12-24-17-10-7-15(22)13-18(17)28-20(19(27-4)21(24)25)14-5-8-16(26-3)9-6-14;/h5-10,13,19-20H,11-12H2,1-4H3;1H/t19-,20+;/m0./s1.
What are the key properties of (2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride?
(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride has a molecular weight of 457.42 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride is sourced from PubChem (CID 70453277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).