[(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] formate

C21H23ClN2O4S — CID 15593436

About [(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] formate

[(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] formate (PubChem CID 15593436) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is [(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] formate.

Molecular Properties

• Compound Name: [(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] formate
• PubChem CID: 15593436
• Molecular Formula: C21H23ClN2O4S
• Molecular Weight: 434.95 g/mol
• Exact Mass: 434.11
• IUPAC Name: [(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] formate
• SMILES: COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC=O)cc1
• InChI: InChI=1S/C21H23ClN2O4S/c1-23(2)10-11-24-17-9-6-15(22)12-18(17)29-20(19(21(24)26)28-13-25)14-4-7-16(27-3)8-5-14/h4-9,12-13,19-20H,10-11H2,1-3H3/t19-,20+/m0/s1
• InChIKey: VWJOIQMPGNLVCM-VQTJNVASSA-N
• XLogP: 3.63
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.95
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] formate?

The IUPAC name of [(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] formate (CID 15593436) is [(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] formate.

What is the SMILES notation for [(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] formate?

The canonical SMILES for [(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] formate is COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC=O)cc1.

What is the InChIKey of [(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] formate?

The InChIKey is VWJOIQMPGNLVCM-VQTJNVASSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-23(2)10-11-24-17-9-6-15(22)12-18(17)29-20(19(21(24)26)28-13-25)14-4-7-16(27-3)8-5-14/h4-9,12-13,19-20H,10-11H2,1-3H3/t19-,20+/m0/s1.

What are the key properties of [(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] formate?

[(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] formate has a molecular weight of 434.95 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] formate is sourced from PubChem (CID 15593436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).