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

C16H15NO4S — CID 1331552

IUPACN-(7-propanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
SMILESCCC(=O)c1cc2c(cc1NC(=O)c1cccs1)OCCO2
InChIInChI=1S/C16H15NO4S/c1-2-12(18)10-8-13-14(21-6-5-20-13)9-11(10)17-16(19)15-4-3-7-22-15/h3-4,7-9H,2,5-6H2,1H3,(H,17,19)
InChIKeyYIALPHXJRDVQMY-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.36
Rot. Bonds4

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

N-(7-propanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide (PubChem CID 1331552) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-(7-propanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(7-propanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
PubChem CID1331552
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC NameN-(7-propanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
SMILESCCC(=O)c1cc2c(cc1NC(=O)c1cccs1)OCCO2
InChIInChI=1S/C16H15NO4S/c1-2-12(18)10-8-13-14(21-6-5-20-13)9-11(10)17-16(19)15-4-3-7-22-15/h3-4,7-9H,2,5-6H2,1H3,(H,17,19)
InChIKeyYIALPHXJRDVQMY-UHFFFAOYSA-N
XLogP3.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(7-propanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide?
The IUPAC name of N-(7-propanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide (CID 1331552) is N-(7-propanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(7-propanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(7-propanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide is CCC(=O)c1cc2c(cc1NC(=O)c1cccs1)OCCO2.
What is the InChIKey of N-(7-propanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide?
The InChIKey is YIALPHXJRDVQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-2-12(18)10-8-13-14(21-6-5-20-13)9-11(10)17-16(19)15-4-3-7-22-15/h3-4,7-9H,2,5-6H2,1H3,(H,17,19).
What are the key properties of N-(7-propanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide?
N-(7-propanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide has a molecular weight of 317.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-propanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide is sourced from PubChem (CID 1331552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).