N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4-thiophen-2-ylbutanamide

C17H17NO4S — CID 26712354

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4-thiophen-2-ylbutanamide
SMILESO=C(CCC(=O)c1cccs1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H17NO4S/c19-13(16-3-1-10-23-16)5-7-17(20)18-12-4-6-14-15(11-12)22-9-2-8-21-14/h1,3-4,6,10-11H,2,5,7-9H2,(H,18,20)
InChIKeyILZNDGYZROLYGK-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.51
Rot. Bonds5

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4-thiophen-2-ylbutanamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4-thiophen-2-ylbutanamide (PubChem CID 26712354) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4-thiophen-2-ylbutanamide
PubChem CID26712354
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4-thiophen-2-ylbutanamide
SMILESO=C(CCC(=O)c1cccs1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H17NO4S/c19-13(16-3-1-10-23-16)5-7-17(20)18-12-4-6-14-15(11-12)22-9-2-8-21-14/h1,3-4,6,10-11H,2,5,7-9H2,(H,18,20)
InChIKeyILZNDGYZROLYGK-UHFFFAOYSA-N
XLogP3.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 6460151
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxopentanamide
CID 60638238
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-2-thiophen-2-ylacetamide
CID 94297417
N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 9453653
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide
CID 79200438
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
N-(4-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 954394
N-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42208436
3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 115173480
N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 22778473
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4-thiophen-2-ylbutanamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4-thiophen-2-ylbutanamide (CID 26712354) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4-thiophen-2-ylbutanamide is O=C(CCC(=O)c1cccs1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4-thiophen-2-ylbutanamide?
The InChIKey is ILZNDGYZROLYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c19-13(16-3-1-10-23-16)5-7-17(20)18-12-4-6-14-15(11-12)22-9-2-8-21-14/h1,3-4,6,10-11H,2,5,7-9H2,(H,18,20).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4-thiophen-2-ylbutanamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4-thiophen-2-ylbutanamide has a molecular weight of 331.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 26712354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).