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

C21H20ClN3O3S — CID 45218209

IUPAC2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCOc1ccc2c(c1)SC(c1cc3c(cc1Cl)OCO3)CCN2Cc1ccn[nH]1
InChIInChI=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)
InChIKeyWROMWSCALBXHKE-UHFFFAOYSA-N
MW429.93 g/mol
LogP5.04
Rot. Bonds4

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

2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 45218209) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 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 Name2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
PubChem CID45218209
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCOc1ccc2c(c1)SC(c1cc3c(cc1Cl)OCO3)CCN2Cc1ccn[nH]1
InChIInChI=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)
InChIKeyWROMWSCALBXHKE-UHFFFAOYSA-N
XLogP5.04
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.93
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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 2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine (CID 45218209) is 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 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 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)SC(c1cc3c(cc1Cl)OCO3)CCN2Cc1ccn[nH]1.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of 2-(6-chloro-1,3-benzodioxol-5-yl)-8-methoxy-5-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine?
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 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 45218209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).