N-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide

C17H23NO2S — CID 78993929

IUPACN-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCC1(O)CCCCCC1)C1CSc2ccccc21
InChIInChI=1S/C17H23NO2S/c19-16(14-11-21-15-8-4-3-7-13(14)15)18-12-17(20)9-5-1-2-6-10-17/h3-4,7-8,14,20H,1-2,5-6,9-12H2,(H,18,19)
InChIKeyFOZXEKRZJLSEIQ-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.08
Rot. Bonds3

About N-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide

N-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 78993929) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is N-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID78993929
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC NameN-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCC1(O)CCCCCC1)C1CSc2ccccc21
InChIInChI=1S/C17H23NO2S/c19-16(14-11-21-15-8-4-3-7-13(14)15)18-12-17(20)9-5-1-2-6-10-17/h3-4,7-8,14,20H,1-2,5-6,9-12H2,(H,18,19)
InChIKeyFOZXEKRZJLSEIQ-UHFFFAOYSA-N
XLogP3.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 78993929) is N-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide is O=C(NCC1(O)CCCCCC1)C1CSc2ccccc21.
What is the InChIKey of N-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is FOZXEKRZJLSEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c19-16(14-11-21-15-8-4-3-7-13(14)15)18-12-17(20)9-5-1-2-6-10-17/h3-4,7-8,14,20H,1-2,5-6,9-12H2,(H,18,19).
What are the key properties of N-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 305.44 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 78993929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).