2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]acetic acid

C12H13N3O3S — CID 54945166

IUPAC2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]acetic acid
SMILESN#Cc1ccsc1NC(=O)CN(CC(=O)O)C1CC1
InChIInChI=1S/C12H13N3O3S/c13-5-8-3-4-19-12(8)14-10(16)6-15(7-11(17)18)9-1-2-9/h3-4,9H,1-2,6-7H2,(H,14,16)(H,17,18)
InChIKeyMVKQHAMEKUCGGO-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.11
Rot. Bonds6

About 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]acetic acid

2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]acetic acid (PubChem CID 54945166) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]acetic acid
PubChem CID54945166
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]acetic acid
SMILESN#Cc1ccsc1NC(=O)CN(CC(=O)O)C1CC1
InChIInChI=1S/C12H13N3O3S/c13-5-8-3-4-19-12(8)14-10(16)6-15(7-11(17)18)9-1-2-9/h3-4,9H,1-2,6-7H2,(H,14,16)(H,17,18)
InChIKeyMVKQHAMEKUCGGO-UHFFFAOYSA-N
XLogP1.11
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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

2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]acetic acid
CID 43442383
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79274861
3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid
CID 60987126
4-[[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 36926756
N-(3-cyanothiophen-2-yl)-3-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanamide
CID 18088734
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]acetic acid
CID 43466026
3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60838489
N-(3-cyanothiophen-2-yl)-3-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
CID 18088808
N-(3-cyanothiophen-2-yl)-2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]acetamide
CID 55840782
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] cyclopropanecarboxylate
CID 3912539
2-[butan-2-yl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]amino]acetic acid
CID 60834541
cis-(1S,2R)-2-[(3-cyanothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40623421

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]acetic acid?
The IUPAC name of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]acetic acid (CID 54945166) is 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]acetic acid is N#Cc1ccsc1NC(=O)CN(CC(=O)O)C1CC1.
What is the InChIKey of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]acetic acid?
The InChIKey is MVKQHAMEKUCGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c13-5-8-3-4-19-12(8)14-10(16)6-15(7-11(17)18)9-1-2-9/h3-4,9H,1-2,6-7H2,(H,14,16)(H,17,18).
What are the key properties of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]acetic acid?
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]acetic acid has a molecular weight of 279.32 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]acetic acid is sourced from PubChem (CID 54945166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).