(E)-but-2-enedioic acid;(2R,3R)-8-chloro-5-[2-(diethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

C26H31ClN2O7S — CID 70453374

About (E)-but-2-enedioic acid;(2R,3R)-8-chloro-5-[2-(diethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

(E)-but-2-enedioic acid;(2R,3R)-8-chloro-5-[2-(diethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 70453374) has the molecular formula C26H31ClN2O7S and a molecular weight of 551.06 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(2R,3R)-8-chloro-5-[2-(diethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;(2R,3R)-8-chloro-5-[2-(diethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
• PubChem CID: 70453374
• Molecular Formula: C26H31ClN2O7S
• Molecular Weight: 551.06 g/mol
• Exact Mass: 550.15
• IUPAC Name: (E)-but-2-enedioic acid;(2R,3R)-8-chloro-5-[2-(diethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
• SMILES: CCN(CC)CCN1C(=O)[C@@H](O)[C@@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C22H27ClN2O3S.C4H4O4/c1-4-24(5-2)12-13-25-18-11-8-16(23)14-19(18)29-21(20(26)22(25)27)15-6-9-17(28-3)10-7-15;5-3(6)1-2-4(7)8/h6-11,14,20-21,26H,4-5,12-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21+;/m0./s1
• InChIKey: QQAAMUPNVWYNNL-CDMZRFRJSA-N
• XLogP: 3.94
• TPSA: 127.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.06
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(2R,3R)-8-chloro-5-[2-(diethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?

The IUPAC name of (E)-but-2-enedioic acid;(2R,3R)-8-chloro-5-[2-(diethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (CID 70453374) is (E)-but-2-enedioic acid;(2R,3R)-8-chloro-5-[2-(diethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.

What is the SMILES notation for (E)-but-2-enedioic acid;(2R,3R)-8-chloro-5-[2-(diethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?

The canonical SMILES for (E)-but-2-enedioic acid;(2R,3R)-8-chloro-5-[2-(diethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one is CCN(CC)CCN1C(=O)[C@@H](O)[C@@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;(2R,3R)-8-chloro-5-[2-(diethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?

The InChIKey is QQAAMUPNVWYNNL-CDMZRFRJSA-N. The full InChI is InChI=1S/C22H27ClN2O3S.C4H4O4/c1-4-24(5-2)12-13-25-18-11-8-16(23)14-19(18)29-21(20(26)22(25)27)15-6-9-17(28-3)10-7-15;5-3(6)1-2-4(7)8/h6-11,14,20-21,26H,4-5,12-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21+;/m0./s1.

What are the key properties of (E)-but-2-enedioic acid;(2R,3R)-8-chloro-5-[2-(diethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?

(E)-but-2-enedioic acid;(2R,3R)-8-chloro-5-[2-(diethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 551.06 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;(2R,3R)-8-chloro-5-[2-(diethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 70453374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).