2-(cyclobutanecarbonylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C17H24N2O3S — CID 71454089

IUPAC2-(cyclobutanecarbonylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCNC(=O)c1c(NC(=O)C2CCC2)sc2c1CCCC2
InChIInChI=1S/C17H24N2O3S/c1-22-10-9-18-16(21)14-12-7-2-3-8-13(12)23-17(14)19-15(20)11-5-4-6-11/h11H,2-10H2,1H3,(H,18,21)(H,19,20)
InChIKeySJXFOXVLISNSKX-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.74
Rot. Bonds6

About 2-(cyclobutanecarbonylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-(cyclobutanecarbonylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 71454089) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-(cyclobutanecarbonylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-(cyclobutanecarbonylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID71454089
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name2-(cyclobutanecarbonylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCNC(=O)c1c(NC(=O)C2CCC2)sc2c1CCCC2
InChIInChI=1S/C17H24N2O3S/c1-22-10-9-18-16(21)14-12-7-2-3-8-13(12)23-17(14)19-15(20)11-5-4-6-11/h11H,2-10H2,1H3,(H,18,21)(H,19,20)
InChIKeySJXFOXVLISNSKX-UHFFFAOYSA-N
XLogP2.74
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutanecarbonylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-(cyclobutanecarbonylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 71454089) is 2-(cyclobutanecarbonylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-(cyclobutanecarbonylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-(cyclobutanecarbonylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COCCNC(=O)c1c(NC(=O)C2CCC2)sc2c1CCCC2.
What is the InChIKey of 2-(cyclobutanecarbonylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SJXFOXVLISNSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-22-10-9-18-16(21)14-12-7-2-3-8-13(12)23-17(14)19-15(20)11-5-4-6-11/h11H,2-10H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 2-(cyclobutanecarbonylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-(cyclobutanecarbonylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 336.46 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutanecarbonylamino)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 71454089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).