1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid

C12H13N3O3S — CID 43441838

IUPAC1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1ccsc1NC(=O)CN1CCCC1C(=O)O
InChIInChI=1S/C12H13N3O3S/c13-6-8-3-5-19-11(8)14-10(16)7-15-4-1-2-9(15)12(17)18/h3,5,9H,1-2,4,7H2,(H,14,16)(H,17,18)
InChIKeyIOZWYNLFCSWLKD-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.11
Rot. Bonds4

About 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid

1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 43441838) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
PubChem CID43441838
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1ccsc1NC(=O)CN1CCCC1C(=O)O
InChIInChI=1S/C12H13N3O3S/c13-6-8-3-5-19-11(8)14-10(16)7-15-4-1-2-9(15)12(17)18/h3,5,9H,1-2,4,7H2,(H,14,16)(H,17,18)
InChIKeyIOZWYNLFCSWLKD-UHFFFAOYSA-N
XLogP1.11
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63032930
N-(3-cyanothiophen-2-yl)-2-[(2R)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]acetamide
CID 95271014
N-(3-cyanothiophen-2-yl)-2-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]acetamide
CID 95271015
N-(3-cyanothiophen-2-yl)-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide
CID 95569836
N-(3-cyanothiophen-2-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 95289284
4-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]thiomorpholine-3-carboxylic acid
CID 82906580
N-(3-cyanothiophen-2-yl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide
CID 86976852
5-[(2S)-1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide
CID 129343327
N-(3-cyanothiophen-2-yl)-2-piperazin-1-ylacetamide
CID 43162397
methyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8742622
N-(3-cyanothiophen-2-yl)-2-(3-hydroxy-4-methylpiperidin-1-yl)acetamide
CID 103898672
trans-(1S,2S)-2-[(3-cyanothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40623425

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 43441838) is 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is N#Cc1ccsc1NC(=O)CN1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IOZWYNLFCSWLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c13-6-8-3-5-19-11(8)14-10(16)7-15-4-1-2-9(15)12(17)18/h3,5,9H,1-2,4,7H2,(H,14,16)(H,17,18).
What are the key properties of 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 279.32 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43441838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).