7-(1,3-benzodioxol-5-yl)chromeno[3,4-c][1,5]benzothiazepin-6-one

C23H13NO4S — CID 132601773

IUPAC7-(1,3-benzodioxol-5-yl)chromeno[3,4-c][1,5]benzothiazepin-6-one
SMILESO=c1oc2ccccc2c2c1=C(c1ccc3c(c1)OCO3)Sc1ccccc1N=2
InChIInChI=1S/C23H13NO4S/c25-23-20-21(14-5-1-3-7-16(14)28-23)24-15-6-2-4-8-19(15)29-22(20)13-9-10-17-18(11-13)27-12-26-17/h1-11H,12H2
InChIKeyXMVDNZOLBHOAMS-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.74
Rot. Bonds1

About 7-(1,3-benzodioxol-5-yl)chromeno[3,4-c][1,5]benzothiazepin-6-one

7-(1,3-benzodioxol-5-yl)chromeno[3,4-c][1,5]benzothiazepin-6-one (PubChem CID 132601773) has the molecular formula C23H13NO4S and a molecular weight of 399.43 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)chromeno[3,4-c][1,5]benzothiazepin-6-one.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)chromeno[3,4-c][1,5]benzothiazepin-6-one
PubChem CID132601773
Molecular FormulaC23H13NO4S
Molecular Weight399.43 g/mol
Exact Mass399.06
IUPAC Name7-(1,3-benzodioxol-5-yl)chromeno[3,4-c][1,5]benzothiazepin-6-one
SMILESO=c1oc2ccccc2c2c1=C(c1ccc3c(c1)OCO3)Sc1ccccc1N=2
InChIInChI=1S/C23H13NO4S/c25-23-20-21(14-5-1-3-7-16(14)28-23)24-15-6-2-4-8-19(15)29-22(20)13-9-10-17-18(11-13)27-12-26-17/h1-11H,12H2
InChIKeyXMVDNZOLBHOAMS-UHFFFAOYSA-N
XLogP3.74
TPSA61.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)chromeno[3,4-c][1,5]benzothiazepin-6-one?
The IUPAC name of 7-(1,3-benzodioxol-5-yl)chromeno[3,4-c][1,5]benzothiazepin-6-one (CID 132601773) is 7-(1,3-benzodioxol-5-yl)chromeno[3,4-c][1,5]benzothiazepin-6-one.
What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)chromeno[3,4-c][1,5]benzothiazepin-6-one?
The canonical SMILES for 7-(1,3-benzodioxol-5-yl)chromeno[3,4-c][1,5]benzothiazepin-6-one is O=c1oc2ccccc2c2c1=C(c1ccc3c(c1)OCO3)Sc1ccccc1N=2.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)chromeno[3,4-c][1,5]benzothiazepin-6-one?
The InChIKey is XMVDNZOLBHOAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13NO4S/c25-23-20-21(14-5-1-3-7-16(14)28-23)24-15-6-2-4-8-19(15)29-22(20)13-9-10-17-18(11-13)27-12-26-17/h1-11H,12H2.
What are the key properties of 7-(1,3-benzodioxol-5-yl)chromeno[3,4-c][1,5]benzothiazepin-6-one?
7-(1,3-benzodioxol-5-yl)chromeno[3,4-c][1,5]benzothiazepin-6-one has a molecular weight of 399.43 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-yl)chromeno[3,4-c][1,5]benzothiazepin-6-one is sourced from PubChem (CID 132601773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).