5,6-dihydrobenzo[b][1]benzothiepine-5-carboxamide

C15H13NOS — CID 3070887

IUPAC5,6-dihydrobenzo[b][1]benzothiepine-5-carboxamide
SMILESNC(=O)C1Cc2ccccc2Sc2ccccc21
InChIInChI=1S/C15H13NOS/c16-15(17)12-9-10-5-1-3-7-13(10)18-14-8-4-2-6-11(12)14/h1-8,12H,9H2,(H2,16,17)
InChIKeyYPJSTSHKNLOQOT-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.96
Rot. Bonds1

About 5,6-dihydrobenzo[b][1]benzothiepine-5-carboxamide

5,6-dihydrobenzo[b][1]benzothiepine-5-carboxamide (PubChem CID 3070887) has the molecular formula C15H13NOS and a molecular weight of 255.34 g/mol. Its IUPAC name is 5,6-dihydrobenzo[b][1]benzothiepine-5-carboxamide.

Molecular Properties

Compound Name5,6-dihydrobenzo[b][1]benzothiepine-5-carboxamide
PubChem CID3070887
Molecular FormulaC15H13NOS
Molecular Weight255.34 g/mol
Exact Mass255.07
IUPAC Name5,6-dihydrobenzo[b][1]benzothiepine-5-carboxamide
SMILESNC(=O)C1Cc2ccccc2Sc2ccccc21
InChIInChI=1S/C15H13NOS/c16-15(17)12-9-10-5-1-3-7-13(10)18-14-8-4-2-6-11(12)14/h1-8,12H,9H2,(H2,16,17)
InChIKeyYPJSTSHKNLOQOT-UHFFFAOYSA-N
XLogP2.96
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydrobenzo[b][1]benzothiepine-5-carboxamide?
The IUPAC name of 5,6-dihydrobenzo[b][1]benzothiepine-5-carboxamide (CID 3070887) is 5,6-dihydrobenzo[b][1]benzothiepine-5-carboxamide.
What is the SMILES notation for 5,6-dihydrobenzo[b][1]benzothiepine-5-carboxamide?
The canonical SMILES for 5,6-dihydrobenzo[b][1]benzothiepine-5-carboxamide is NC(=O)C1Cc2ccccc2Sc2ccccc21.
What is the InChIKey of 5,6-dihydrobenzo[b][1]benzothiepine-5-carboxamide?
The InChIKey is YPJSTSHKNLOQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS/c16-15(17)12-9-10-5-1-3-7-13(10)18-14-8-4-2-6-11(12)14/h1-8,12H,9H2,(H2,16,17).
What are the key properties of 5,6-dihydrobenzo[b][1]benzothiepine-5-carboxamide?
5,6-dihydrobenzo[b][1]benzothiepine-5-carboxamide has a molecular weight of 255.34 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydrobenzo[b][1]benzothiepine-5-carboxamide is sourced from PubChem (CID 3070887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).