(2R)-2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine

C21H20ClN3O3S — CID 42431070

About (2R)-2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine

(2R)-2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 42431070) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is (2R)-2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

• Compound Name: (2R)-2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
• PubChem CID: 42431070
• Molecular Formula: C21H20ClN3O3S
• Molecular Weight: 429.93 g/mol
• Exact Mass: 429.09
• IUPAC Name: (2R)-2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
• SMILES: COc1ccc2c(c1)S[C@@H](c1cc3c(cc1Cl)OCO3)CCN2Cc1ccn[nH]1
• InChI: InChI=1S/C21H20ClN3O3S/c1-26-14-2-3-17-21(8-14)29-20(5-7-25(17)11-13-4-6-23-24-13)15-9-18-19(10-16(15)22)28-12-27-18/h2-4,6,8-10,20H,5,7,11-12H2,1H3,(H,23,24)/t20-/m1/s1
• InChIKey: WROMWSCALBXHKE-HXUWFJFHSA-N
• XLogP: 5.04
• TPSA: 59.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.93
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine?

The IUPAC name of (2R)-2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine (CID 42431070) is (2R)-2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine.

What is the SMILES notation for (2R)-2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine?

The canonical SMILES for (2R)-2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine is COc1ccc2c(c1)S[C@@H](c1cc3c(cc1Cl)OCO3)CCN2Cc1ccn[nH]1.

What is the InChIKey of (2R)-2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine?

The InChIKey is WROMWSCALBXHKE-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-26-14-2-3-17-21(8-14)29-20(5-7-25(17)11-13-4-6-23-24-13)15-9-18-19(10-16(15)22)28-12-27-18/h2-4,6,8-10,20H,5,7,11-12H2,1H3,(H,23,24)/t20-/m1/s1.

What are the key properties of (2R)-2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine?

(2R)-2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 429.93 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 42431070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).