methyl 3-[3-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylate

C18H21N3O3S — CID 95123044

IUPACmethyl 3-[3-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CCN1CCC[C@H]1c1ccccn1
InChIInChI=1S/C18H21N3O3S/c1-24-18(23)17-14(8-12-25-17)20-16(22)7-11-21-10-4-6-15(21)13-5-2-3-9-19-13/h2-3,5,8-9,12,15H,4,6-7,10-11H2,1H3,(H,20,22)/t15-/m0/s1
InChIKeyIIFINQDYRDPIEB-HNNXBMFYSA-N
MW359.45 g/mol
LogP3.10
Rot. Bonds6

About methyl 3-[3-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylate

methyl 3-[3-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylate (PubChem CID 95123044) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is methyl 3-[3-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylate
PubChem CID95123044
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Namemethyl 3-[3-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CCN1CCC[C@H]1c1ccccn1
InChIInChI=1S/C18H21N3O3S/c1-24-18(23)17-14(8-12-25-17)20-16(22)7-11-21-10-4-6-15(21)13-5-2-3-9-19-13/h2-3,5,8-9,12,15H,4,6-7,10-11H2,1H3,(H,20,22)/t15-/m0/s1
InChIKeyIIFINQDYRDPIEB-HNNXBMFYSA-N
XLogP3.10
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid
CID 124846716
N-(3-fluorophenyl)-3-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propanamide
CID 124752690
methyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-2-carboxylate
CID 17413995
methyl 3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 43556558
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[(2S)-2-pyridin-2-ylpiperidin-1-yl]acetamide
CID 124749261
methyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate
CID 17426187
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[(2R)-2-pyridin-2-ylpiperidin-1-yl]propanamide
CID 124750084
methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate
CID 69190095
2-(2-pyridin-2-ylpyrrolidin-1-yl)acetic acid
CID 131863720
3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 86952130
methyl 3-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 115300730
N-(4-methoxy-2-nitrophenyl)-3-(2-thiophen-2-ylpyrrolidin-1-yl)propanamide
CID 55521053

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylate (CID 95123044) is methyl 3-[3-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CCN1CCC[C@H]1c1ccccn1.
What is the InChIKey of methyl 3-[3-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylate?
The InChIKey is IIFINQDYRDPIEB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-24-18(23)17-14(8-12-25-17)20-16(22)7-11-21-10-4-6-15(21)13-5-2-3-9-19-13/h2-3,5,8-9,12,15H,4,6-7,10-11H2,1H3,(H,20,22)/t15-/m0/s1.
What are the key properties of methyl 3-[3-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylate?
methyl 3-[3-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 95123044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).