6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

C19H17Cl2NO4S — CID 10949959

IUPAC6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc(C2Sc3cccc(Cl)c3N(C(=O)CCl)C(=O)C2OC)cc1
InChIInChI=1S/C19H17Cl2NO4S/c1-25-12-8-6-11(7-9-12)18-17(26-2)19(24)22(15(23)10-20)16-13(21)4-3-5-14(16)27-18/h3-9,17-18H,10H2,1-2H3
InChIKeyJTUKWOPBZKEXOK-UHFFFAOYSA-N
MW426.32 g/mol
LogP4.31
Rot. Bonds4

About 6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 10949959) has the molecular formula C19H17Cl2NO4S and a molecular weight of 426.32 g/mol. Its IUPAC name is 6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID10949959
Molecular FormulaC19H17Cl2NO4S
Molecular Weight426.32 g/mol
Exact Mass425.03
IUPAC Name6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc(C2Sc3cccc(Cl)c3N(C(=O)CCl)C(=O)C2OC)cc1
InChIInChI=1S/C19H17Cl2NO4S/c1-25-12-8-6-11(7-9-12)18-17(26-2)19(24)22(15(23)10-20)16-13(21)4-3-5-14(16)27-18/h3-9,17-18H,10H2,1-2H3
InChIKeyJTUKWOPBZKEXOK-UHFFFAOYSA-N
XLogP4.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one with MolForge

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Related Compounds

(2S,3S)-6-acetyl-5-ethyl-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 57075685
[(3R)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 70051343
(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
CID 70453277
[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] carbonochloridate
CID 18602240
(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 51057199
methyl 3-[3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanoate
CID 11697651
4-O-[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 1-O-[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] butanedioate
CID 22844476
N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]acetamide
CID 139754365
(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-6-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10567351
[(2S,3S)-8-chloro-5-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 70453361
[8-chloro-5-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 15593431
(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-propan-2-yloxy-2,3-dihydro-1,5-benzothiazepin-4-one
CID 90335473

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (CID 10949959) is 6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one is COc1ccc(C2Sc3cccc(Cl)c3N(C(=O)CCl)C(=O)C2OC)cc1.
What is the InChIKey of 6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is JTUKWOPBZKEXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO4S/c1-25-12-8-6-11(7-9-12)18-17(26-2)19(24)22(15(23)10-20)16-13(21)4-3-5-14(16)27-18/h3-9,17-18H,10H2,1-2H3.
What are the key properties of 6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 426.32 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(2-chloroacetyl)-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 10949959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).