N-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide

C17H17NO4S — CID 712967

IUPACN-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
SMILESCCCC(=O)c1cc2c(cc1NC(=O)c1cccs1)OCCO2
InChIInChI=1S/C17H17NO4S/c1-2-4-13(19)11-9-14-15(22-7-6-21-14)10-12(11)18-17(20)16-5-3-8-23-16/h3,5,8-10H,2,4,6-7H2,1H3,(H,18,20)
InChIKeyAQKFETWKDOTHNP-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.75
Rot. Bonds5

About N-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide

N-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide (PubChem CID 712967) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is N-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
PubChem CID712967
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC NameN-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
SMILESCCCC(=O)c1cc2c(cc1NC(=O)c1cccs1)OCCO2
InChIInChI=1S/C17H17NO4S/c1-2-4-13(19)11-9-14-15(22-7-6-21-14)10-12(11)18-17(20)16-5-3-8-23-16/h3,5,8-10H,2,4,6-7H2,1H3,(H,18,20)
InChIKeyAQKFETWKDOTHNP-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(7-(4-Methylbenzoyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acetamide
CID 1252935
N-(4,5-dimethoxy-2-methylphenyl)-2-thiophen-3-ylacetamide
CID 7751189
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 652324
2-fluoro-N-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
CID 1510062
6-Thiophen-2-yl-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 373177
N-(7-Benzoyl-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acetamide
CID 787512
4,5-Dimethoxy-2-{[(phenylsulfanyl)acetyl]amino}benzoic acid
CID 839551
Methyl 4,5-dimethoxy-2-{[(phenylsulfanyl)acetyl]amino}benzoate
CID 995672
9-(2-thienyl)-2,3,8,9-tetrahydro[1,4]dioxino[2,3-g]quinolin-7(6H)-one
CID 2962890
6-(1-benzothiophen-3-yl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 44220720
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-thiophen-3-ylacetamide
CID 8933682
4-methyl-N-(7-propanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 737908

Frequently Asked Questions

What is the IUPAC name of N-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide?
The IUPAC name of N-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide (CID 712967) is N-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide is CCCC(=O)c1cc2c(cc1NC(=O)c1cccs1)OCCO2.
What is the InChIKey of N-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide?
The InChIKey is AQKFETWKDOTHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-2-4-13(19)11-9-14-15(22-7-6-21-14)10-12(11)18-17(20)16-5-3-8-23-16/h3,5,8-10H,2,4,6-7H2,1H3,(H,18,20).
What are the key properties of N-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide?
N-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide has a molecular weight of 331.39 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide is sourced from PubChem (CID 712967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).