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

C16H17NO4S — CID 2969119

IUPACN-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide
SMILESCCC(O)c1cc2c(cc1NC(=O)c1cccs1)OCCO2
InChIInChI=1S/C16H17NO4S/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/h3-4,7-9,12,18H,2,5-6H2,1H3,(H,17,19)
InChIKeyHPNNLMPAPHQVSI-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.21
Rot. Bonds4

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

N-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide (PubChem CID 2969119) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is N-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide
PubChem CID2969119
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC NameN-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide
SMILESCCC(O)c1cc2c(cc1NC(=O)c1cccs1)OCCO2
InChIInChI=1S/C16H17NO4S/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/h3-4,7-9,12,18H,2,5-6H2,1H3,(H,17,19)
InChIKeyHPNNLMPAPHQVSI-UHFFFAOYSA-N
XLogP3.21
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide?
The IUPAC name of N-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide (CID 2969119) is N-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[7-(1-hydroxypropyl)-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-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide?
The InChIKey is HPNNLMPAPHQVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/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/h3-4,7-9,12,18H,2,5-6H2,1H3,(H,17,19).
What are the key properties of N-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide?
N-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide has a molecular weight of 319.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide is sourced from PubChem (CID 2969119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).