(2S,3S)-8-chloro-5-(3-chloropropyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

C19H19Cl2NO3S — CID 15223430

IUPAC(2S,3S)-8-chloro-5-(3-chloropropyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCCCl)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C19H19Cl2NO3S/c1-25-14-6-3-12(4-7-14)18-17(23)19(24)22(10-2-9-20)15-8-5-13(21)11-16(15)26-18/h3-8,11,17-18,23H,2,9-10H2,1H3/t17-,18+/m1/s1
InChIKeyAWAFHAPSKONDEQ-MSOLQXFVSA-N
MW412.34 g/mol
LogP4.52
Rot. Bonds5

About (2S,3S)-8-chloro-5-(3-chloropropyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

(2S,3S)-8-chloro-5-(3-chloropropyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 15223430) has the molecular formula C19H19Cl2NO3S and a molecular weight of 412.34 g/mol. Its IUPAC name is (2S,3S)-8-chloro-5-(3-chloropropyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(2S,3S)-8-chloro-5-(3-chloropropyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID15223430
Molecular FormulaC19H19Cl2NO3S
Molecular Weight412.34 g/mol
Exact Mass411.05
IUPAC Name(2S,3S)-8-chloro-5-(3-chloropropyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCCCl)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C19H19Cl2NO3S/c1-25-14-6-3-12(4-7-14)18-17(23)19(24)22(10-2-9-20)15-8-5-13(21)11-16(15)26-18/h3-8,11,17-18,23H,2,9-10H2,1H3/t17-,18+/m1/s1
InChIKeyAWAFHAPSKONDEQ-MSOLQXFVSA-N
XLogP4.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-8-chloro-5-(3-chloropropyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of (2S,3S)-8-chloro-5-(3-chloropropyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (CID 15223430) is (2S,3S)-8-chloro-5-(3-chloropropyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for (2S,3S)-8-chloro-5-(3-chloropropyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for (2S,3S)-8-chloro-5-(3-chloropropyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one is COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCCCl)C(=O)[C@@H]2O)cc1.
What is the InChIKey of (2S,3S)-8-chloro-5-(3-chloropropyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is AWAFHAPSKONDEQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H19Cl2NO3S/c1-25-14-6-3-12(4-7-14)18-17(23)19(24)22(10-2-9-20)15-8-5-13(21)11-16(15)26-18/h3-8,11,17-18,23H,2,9-10H2,1H3/t17-,18+/m1/s1.
What are the key properties of (2S,3S)-8-chloro-5-(3-chloropropyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
(2S,3S)-8-chloro-5-(3-chloropropyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 412.34 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-8-chloro-5-(3-chloropropyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 15223430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).