5,6-bis(bromomethyl)benzo[b][1]benzothiepine-3-carboxamide

C17H13Br2NOS — CID 70510241

IUPAC5,6-bis(bromomethyl)benzo[b][1]benzothiepine-3-carboxamide
SMILESNC(=O)c1ccc2c(c1)C(CBr)=C(CBr)c1ccccc1S2
InChIInChI=1S/C17H13Br2NOS/c18-8-13-11-3-1-2-4-15(11)22-16-6-5-10(17(20)21)7-12(16)14(13)9-19/h1-7H,8-9H2,(H2,20,21)
InChIKeyXOQUPCMGBBEZHQ-UHFFFAOYSA-N
MW439.17 g/mol
LogP4.95
Rot. Bonds3

About 5,6-bis(bromomethyl)benzo[b][1]benzothiepine-3-carboxamide

5,6-bis(bromomethyl)benzo[b][1]benzothiepine-3-carboxamide (PubChem CID 70510241) has the molecular formula C17H13Br2NOS and a molecular weight of 439.17 g/mol. Its IUPAC name is 5,6-bis(bromomethyl)benzo[b][1]benzothiepine-3-carboxamide.

Molecular Properties

Compound Name5,6-bis(bromomethyl)benzo[b][1]benzothiepine-3-carboxamide
PubChem CID70510241
Molecular FormulaC17H13Br2NOS
Molecular Weight439.17 g/mol
Exact Mass436.91
IUPAC Name5,6-bis(bromomethyl)benzo[b][1]benzothiepine-3-carboxamide
SMILESNC(=O)c1ccc2c(c1)C(CBr)=C(CBr)c1ccccc1S2
InChIInChI=1S/C17H13Br2NOS/c18-8-13-11-3-1-2-4-15(11)22-16-6-5-10(17(20)21)7-12(16)14(13)9-19/h1-7H,8-9H2,(H2,20,21)
InChIKeyXOQUPCMGBBEZHQ-UHFFFAOYSA-N
XLogP4.95
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.17
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(bromomethyl)benzo[b][1]benzothiepine-3-carboxamide?
The IUPAC name of 5,6-bis(bromomethyl)benzo[b][1]benzothiepine-3-carboxamide (CID 70510241) is 5,6-bis(bromomethyl)benzo[b][1]benzothiepine-3-carboxamide.
What is the SMILES notation for 5,6-bis(bromomethyl)benzo[b][1]benzothiepine-3-carboxamide?
The canonical SMILES for 5,6-bis(bromomethyl)benzo[b][1]benzothiepine-3-carboxamide is NC(=O)c1ccc2c(c1)C(CBr)=C(CBr)c1ccccc1S2.
What is the InChIKey of 5,6-bis(bromomethyl)benzo[b][1]benzothiepine-3-carboxamide?
The InChIKey is XOQUPCMGBBEZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2NOS/c18-8-13-11-3-1-2-4-15(11)22-16-6-5-10(17(20)21)7-12(16)14(13)9-19/h1-7H,8-9H2,(H2,20,21).
What are the key properties of 5,6-bis(bromomethyl)benzo[b][1]benzothiepine-3-carboxamide?
5,6-bis(bromomethyl)benzo[b][1]benzothiepine-3-carboxamide has a molecular weight of 439.17 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(bromomethyl)benzo[b][1]benzothiepine-3-carboxamide is sourced from PubChem (CID 70510241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).