2-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoylamino]thiophene-3-carboxamide

C21H22N4O4S2 — CID 55423798

IUPAC2-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoylamino]thiophene-3-carboxamide
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1SC(C)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C21H22N4O4S2/c1-3-25-15(13-4-5-16-17(10-13)29-8-7-28-16)11-23-21(25)31-12(2)19(27)24-20-14(18(22)26)6-9-30-20/h4-6,9-12H,3,7-8H2,1-2H3,(H2,22,26)(H,24,27)
InChIKeyPJOHNGYVZFOPEG-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.62
Rot. Bonds7

About 2-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoylamino]thiophene-3-carboxamide

2-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoylamino]thiophene-3-carboxamide (PubChem CID 55423798) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoylamino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoylamino]thiophene-3-carboxamide
PubChem CID55423798
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC Name2-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoylamino]thiophene-3-carboxamide
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1SC(C)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C21H22N4O4S2/c1-3-25-15(13-4-5-16-17(10-13)29-8-7-28-16)11-23-21(25)31-12(2)19(27)24-20-14(18(22)26)6-9-30-20/h4-6,9-12H,3,7-8H2,1-2H3,(H2,22,26)(H,24,27)
InChIKeyPJOHNGYVZFOPEG-UHFFFAOYSA-N
XLogP3.62
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoylamino]thiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoylamino]thiophene-3-carboxamide?
The IUPAC name of 2-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoylamino]thiophene-3-carboxamide (CID 55423798) is 2-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoylamino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoylamino]thiophene-3-carboxamide?
The canonical SMILES for 2-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoylamino]thiophene-3-carboxamide is CCn1c(-c2ccc3c(c2)OCCO3)cnc1SC(C)C(=O)Nc1sccc1C(N)=O.
What is the InChIKey of 2-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoylamino]thiophene-3-carboxamide?
The InChIKey is PJOHNGYVZFOPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-3-25-15(13-4-5-16-17(10-13)29-8-7-28-16)11-23-21(25)31-12(2)19(27)24-20-14(18(22)26)6-9-30-20/h4-6,9-12H,3,7-8H2,1-2H3,(H2,22,26)(H,24,27).
What are the key properties of 2-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoylamino]thiophene-3-carboxamide?
2-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoylamino]thiophene-3-carboxamide has a molecular weight of 458.57 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoylamino]thiophene-3-carboxamide is sourced from PubChem (CID 55423798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).