2,3,4,5,5a,6-hexahydro-1-benzothiepine-6-carboxamide

C11H15NOS — CID 70023711

IUPAC2,3,4,5,5a,6-hexahydro-1-benzothiepine-6-carboxamide
SMILESNC(=O)C1C=CC=C2SCCCCC21
InChIInChI=1S/C11H15NOS/c12-11(13)9-5-3-6-10-8(9)4-1-2-7-14-10/h3,5-6,8-9H,1-2,4,7H2,(H2,12,13)
InChIKeyNDYQKXMQEAJUPY-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.07
Rot. Bonds1

About 2,3,4,5,5a,6-hexahydro-1-benzothiepine-6-carboxamide

2,3,4,5,5a,6-hexahydro-1-benzothiepine-6-carboxamide (PubChem CID 70023711) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 2,3,4,5,5a,6-hexahydro-1-benzothiepine-6-carboxamide.

Molecular Properties

Compound Name2,3,4,5,5a,6-hexahydro-1-benzothiepine-6-carboxamide
PubChem CID70023711
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name2,3,4,5,5a,6-hexahydro-1-benzothiepine-6-carboxamide
SMILESNC(=O)C1C=CC=C2SCCCCC21
InChIInChI=1S/C11H15NOS/c12-11(13)9-5-3-6-10-8(9)4-1-2-7-14-10/h3,5-6,8-9H,1-2,4,7H2,(H2,12,13)
InChIKeyNDYQKXMQEAJUPY-UHFFFAOYSA-N
XLogP2.07
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,5a,6-hexahydro-1-benzothiepine-6-carboxamide?
The IUPAC name of 2,3,4,5,5a,6-hexahydro-1-benzothiepine-6-carboxamide (CID 70023711) is 2,3,4,5,5a,6-hexahydro-1-benzothiepine-6-carboxamide.
What is the SMILES notation for 2,3,4,5,5a,6-hexahydro-1-benzothiepine-6-carboxamide?
The canonical SMILES for 2,3,4,5,5a,6-hexahydro-1-benzothiepine-6-carboxamide is NC(=O)C1C=CC=C2SCCCCC21.
What is the InChIKey of 2,3,4,5,5a,6-hexahydro-1-benzothiepine-6-carboxamide?
The InChIKey is NDYQKXMQEAJUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c12-11(13)9-5-3-6-10-8(9)4-1-2-7-14-10/h3,5-6,8-9H,1-2,4,7H2,(H2,12,13).
What are the key properties of 2,3,4,5,5a,6-hexahydro-1-benzothiepine-6-carboxamide?
2,3,4,5,5a,6-hexahydro-1-benzothiepine-6-carboxamide has a molecular weight of 209.31 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,5a,6-hexahydro-1-benzothiepine-6-carboxamide is sourced from PubChem (CID 70023711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).