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

C12H11N3O3S — CID 79274861

IUPAC2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)CC(=O)Nc1sccc1C#N
InChIInChI=1S/C12H11N3O3S/c1-2-4-15(8-11(17)18)7-10(16)14-12-9(6-13)3-5-19-12/h1,3,5H,4,7-8H2,(H,14,16)(H,17,18)
InChIKeyDHIATZRLVDLIQP-UHFFFAOYSA-N
MW277.30 g/mol
LogP0.58
Rot. Bonds6

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

2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid (PubChem CID 79274861) has the molecular formula C12H11N3O3S and a molecular weight of 277.30 g/mol. Its IUPAC name is 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid
PubChem CID79274861
Molecular FormulaC12H11N3O3S
Molecular Weight277.30 g/mol
Exact Mass277.05
IUPAC Name2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)CC(=O)Nc1sccc1C#N
InChIInChI=1S/C12H11N3O3S/c1-2-4-15(8-11(17)18)7-10(16)14-12-9(6-13)3-5-19-12/h1,3,5H,4,7-8H2,(H,14,16)(H,17,18)
InChIKeyDHIATZRLVDLIQP-UHFFFAOYSA-N
XLogP0.58
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]acetic acid
CID 43442383
3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid
CID 60987126
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]acetic acid
CID 54945166
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
2-[(3-amino-2,2-dimethylpropyl)-propylamino]-N-(3-cyanothiophen-2-yl)acetamide
CID 79665274
2-[[2-(4-nitroanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79272672
2-[butan-2-yl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]amino]acetic acid
CID 60834541
2-[[2-(4-carbamoylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79269757
N-(3-cyanothiophen-2-yl)-2-[2-hydroxypropyl(propan-2-yl)amino]acetamide
CID 111107846
2-[(3-amino-2,2-dimethylpropyl)-methylamino]-N-(3-cyanothiophen-2-yl)acetamide
CID 79652535
N-(3-cyanothiophen-2-yl)-2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetamide
CID 8692603

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid (CID 79274861) is 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)CC(=O)Nc1sccc1C#N.
What is the InChIKey of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid?
The InChIKey is DHIATZRLVDLIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-2-4-15(8-11(17)18)7-10(16)14-12-9(6-13)3-5-19-12/h1,3,5H,4,7-8H2,(H,14,16)(H,17,18).
What are the key properties of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid?
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid has a molecular weight of 277.30 g/mol, XLogP of 0.58, 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]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79274861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).