2,3-dihydro-1-benzothiepine-3-carboxamide

C11H11NOS — CID 70230257

IUPAC2,3-dihydro-1-benzothiepine-3-carboxamide
SMILESNC(=O)C1C=Cc2ccccc2SC1
InChIInChI=1S/C11H11NOS/c12-11(13)9-6-5-8-3-1-2-4-10(8)14-7-9/h1-6,9H,7H2,(H2,12,13)
InChIKeySTUJQWXGRCCUEZ-UHFFFAOYSA-N
MW205.28 g/mol
LogP1.91
Rot. Bonds1

About 2,3-dihydro-1-benzothiepine-3-carboxamide

2,3-dihydro-1-benzothiepine-3-carboxamide (PubChem CID 70230257) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is 2,3-dihydro-1-benzothiepine-3-carboxamide.

Molecular Properties

Compound Name2,3-dihydro-1-benzothiepine-3-carboxamide
PubChem CID70230257
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC Name2,3-dihydro-1-benzothiepine-3-carboxamide
SMILESNC(=O)C1C=Cc2ccccc2SC1
InChIInChI=1S/C11H11NOS/c12-11(13)9-6-5-8-3-1-2-4-10(8)14-7-9/h1-6,9H,7H2,(H2,12,13)
InChIKeySTUJQWXGRCCUEZ-UHFFFAOYSA-N
XLogP1.91
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzothiepine-3-carboxamide?
The IUPAC name of 2,3-dihydro-1-benzothiepine-3-carboxamide (CID 70230257) is 2,3-dihydro-1-benzothiepine-3-carboxamide.
What is the SMILES notation for 2,3-dihydro-1-benzothiepine-3-carboxamide?
The canonical SMILES for 2,3-dihydro-1-benzothiepine-3-carboxamide is NC(=O)C1C=Cc2ccccc2SC1.
What is the InChIKey of 2,3-dihydro-1-benzothiepine-3-carboxamide?
The InChIKey is STUJQWXGRCCUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS/c12-11(13)9-6-5-8-3-1-2-4-10(8)14-7-9/h1-6,9H,7H2,(H2,12,13).
What are the key properties of 2,3-dihydro-1-benzothiepine-3-carboxamide?
2,3-dihydro-1-benzothiepine-3-carboxamide has a molecular weight of 205.28 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzothiepine-3-carboxamide is sourced from PubChem (CID 70230257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).