2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide

C19H22N3O4S+ — CID 9363005

IUPAC2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide
SMILESNC(=O)c1ccsc1NC(=O)C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H21N3O4S/c20-18(24)13-5-9-27-19(13)21-17(23)11-22-6-1-2-14(22)12-3-4-15-16(10-12)26-8-7-25-15/h3-5,9-10,14H,1-2,6-8,11H2,(H2,20,24)(H,21,23)/p+1/t14-/m1/s1
InChIKeyCLWHIMJWEQXPTR-CQSZACIVSA-O
MW388.47 g/mol
LogP0.98
Rot. Bonds5

About 2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide

2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide (PubChem CID 9363005) has the molecular formula C19H22N3O4S+ and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide
PubChem CID9363005
Molecular FormulaC19H22N3O4S+
Molecular Weight388.47 g/mol
Exact Mass388.13
IUPAC Name2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide
SMILESNC(=O)c1ccsc1NC(=O)C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H21N3O4S/c20-18(24)13-5-9-27-19(13)21-17(23)11-22-6-1-2-14(22)12-3-4-15-16(10-12)26-8-7-25-15/h3-5,9-10,14H,1-2,6-8,11H2,(H2,20,24)(H,21,23)/p+1/t14-/m1/s1
InChIKeyCLWHIMJWEQXPTR-CQSZACIVSA-O
XLogP0.98
TPSA95.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-dichlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9434626
N-[4-(cyanomethyl)phenyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9046801
N-cyclohexyl-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9445292
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(2-methylphenyl)acetamide
CID 9444706
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-naphthalen-1-ylacetamide
CID 9444756
N-(cyclopentylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9444144
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8795952
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-nitrophenyl)acetamide
CID 9445338
N-(2-cyanophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9434602
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9445434
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 8726662
2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide
CID 8833227

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide (CID 9363005) is 2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide is NC(=O)c1ccsc1NC(=O)C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide?
The InChIKey is CLWHIMJWEQXPTR-CQSZACIVSA-O. The full InChI is InChI=1S/C19H21N3O4S/c20-18(24)13-5-9-27-19(13)21-17(23)11-22-6-1-2-14(22)12-3-4-15-16(10-12)26-8-7-25-15/h3-5,9-10,14H,1-2,6-8,11H2,(H2,20,24)(H,21,23)/p+1/t14-/m1/s1.
What are the key properties of 2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide?
2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide has a molecular weight of 388.47 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 9363005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).