1-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide

C13H14N2O3S — CID 55240496

IUPAC1-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1C(=O)c1sccc1C#CCO
InChIInChI=1S/C13H14N2O3S/c14-12(17)10-4-1-6-15(10)13(18)11-9(3-2-7-16)5-8-19-11/h5,8,10,16H,1,4,6-7H2,(H2,14,17)
InChIKeyXXZOFQAAAVNQBA-UHFFFAOYSA-N
MW278.33 g/mol
LogP0.18
Rot. Bonds2

About 1-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide

1-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 55240496) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 1-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID55240496
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name1-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1C(=O)c1sccc1C#CCO
InChIInChI=1S/C13H14N2O3S/c14-12(17)10-4-1-6-15(10)13(18)11-9(3-2-7-16)5-8-19-11/h5,8,10,16H,1,4,6-7H2,(H2,14,17)
InChIKeyXXZOFQAAAVNQBA-UHFFFAOYSA-N
XLogP0.18
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2-ethylazepan-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 104691234
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 102786923
(2-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 63797281
1-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]pyrrolidine-2-carboxamide
CID 79982227
[4-(cyclopropylmethyl)piperazin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63797814
(3,4-dimethylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63797704
1-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]piperidine-2-carboxamide
CID 79978488
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 55238972
(4-ethyl-3-methylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63797863
4-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]piperazin-2-one
CID 63798114
(2S)-1-(3-ethylthiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 66264413
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methanone
CID 115561139

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide (CID 55240496) is 1-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1C(=O)c1sccc1C#CCO.
What is the InChIKey of 1-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is XXZOFQAAAVNQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c14-12(17)10-4-1-6-15(10)13(18)11-9(3-2-7-16)5-8-19-11/h5,8,10,16H,1,4,6-7H2,(H2,14,17).
What are the key properties of 1-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide?
1-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 278.33 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55240496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).