ethyl 2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate

C21H24N2O5S — CID 42927144

IUPACethyl 2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)CN1CCCC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H24N2O5S/c1-2-26-21(25)15-7-11-29-20(15)22-19(24)13-23-8-3-4-16(23)14-5-6-17-18(12-14)28-10-9-27-17/h5-7,11-12,16H,2-4,8-10,13H2,1H3,(H,22,24)
InChIKeyMJVMARJWLGGASO-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.47
Rot. Bonds6

About ethyl 2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate

ethyl 2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 42927144) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID42927144
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Nameethyl 2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)CN1CCCC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H24N2O5S/c1-2-26-21(25)15-7-11-29-20(15)22-19(24)13-23-8-3-4-16(23)14-5-6-17-18(12-14)28-10-9-27-17/h5-7,11-12,16H,2-4,8-10,13H2,1H3,(H,22,24)
InChIKeyMJVMARJWLGGASO-UHFFFAOYSA-N
XLogP3.47
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
CID 9445248
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9444879
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 9445163
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 51172225
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
N-(2,5-diethoxyphenyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 46672514
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 51172227
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 51172206
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 51199623
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 9445381
N-(2-chloro-4-methylphenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 9444909
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 27070961

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 42927144) is ethyl 2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1ccsc1NC(=O)CN1CCCC1c1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl 2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is MJVMARJWLGGASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-2-26-21(25)15-7-11-29-20(15)22-19(24)13-23-8-3-4-16(23)14-5-6-17-18(12-14)28-10-9-27-17/h5-7,11-12,16H,2-4,8-10,13H2,1H3,(H,22,24).
What are the key properties of ethyl 2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate?
ethyl 2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 42927144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).