N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H26N2O5S — CID 2923627

IUPACN-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOCCCNC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCCC2
InChIInChI=1S/C22H26N2O5S/c1-27-12-6-11-23-21(26)19-14-7-2-5-10-18(14)30-22(19)24-20(25)17-13-28-15-8-3-4-9-16(15)29-17/h3-4,8-9,17H,2,5-7,10-13H2,1H3,(H,23,26)(H,24,25)
InChIKeyOIQQVGHODJYKJR-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.17
Rot. Bonds7

About N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2923627) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID2923627
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC NameN-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOCCCNC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCCC2
InChIInChI=1S/C22H26N2O5S/c1-27-12-6-11-23-21(26)19-14-7-2-5-10-18(14)30-22(19)24-20(25)17-13-28-15-8-3-4-9-16(15)29-17/h3-4,8-9,17H,2,5-7,10-13H2,1H3,(H,23,26)(H,24,25)
InChIKeyOIQQVGHODJYKJR-UHFFFAOYSA-N
XLogP3.17
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2923627) is N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COCCCNC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCCC2.
What is the InChIKey of N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is OIQQVGHODJYKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-27-12-6-11-23-21(26)19-14-7-2-5-10-18(14)30-22(19)24-20(25)17-13-28-15-8-3-4-9-16(15)29-17/h3-4,8-9,17H,2,5-7,10-13H2,1H3,(H,23,26)(H,24,25).
What are the key properties of N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2923627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).