4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide

C13H11NO2S — CID 90691180

IUPAC4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)OCCc1ccsc1-2
InChIInChI=1S/C13H11NO2S/c14-13(15)9-1-2-10-11(7-9)16-5-3-8-4-6-17-12(8)10/h1-2,4,6-7H,3,5H2,(H2,14,15)
InChIKeyZMXSAVVRRFWRDR-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.45
Rot. Bonds1

About 4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide

4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide (PubChem CID 90691180) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide.

Molecular Properties

Compound Name4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
PubChem CID90691180
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)OCCc1ccsc1-2
InChIInChI=1S/C13H11NO2S/c14-13(15)9-1-2-10-11(7-9)16-5-3-8-4-6-17-12(8)10/h1-2,4,6-7H,3,5H2,(H2,14,15)
InChIKeyZMXSAVVRRFWRDR-UHFFFAOYSA-N
XLogP2.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide?
The IUPAC name of 4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide (CID 90691180) is 4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide.
What is the SMILES notation for 4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide?
The canonical SMILES for 4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide is NC(=O)c1ccc2c(c1)OCCc1ccsc1-2.
What is the InChIKey of 4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide?
The InChIKey is ZMXSAVVRRFWRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c14-13(15)9-1-2-10-11(7-9)16-5-3-8-4-6-17-12(8)10/h1-2,4,6-7H,3,5H2,(H2,14,15).
What are the key properties of 4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide?
4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide has a molecular weight of 245.30 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide is sourced from PubChem (CID 90691180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).