2-[[2-[[2-[(5-cyanothiophene-2-carbonyl)amino]acetyl]amino]acetyl]amino]acetyl iodide

C12H11IN4O4S — CID 153107757

IUPAC2-[[2-[[2-[(5-cyanothiophene-2-carbonyl)amino]acetyl]amino]acetyl]amino]acetyl iodide
SMILESN#Cc1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)I)s1
InChIInChI=1S/C12H11IN4O4S/c13-9(18)4-15-10(19)5-16-11(20)6-17-12(21)8-2-1-7(3-14)22-8/h1-2H,4-6H2,(H,15,19)(H,16,20)(H,17,21)
InChIKeyVSHXDIIGTZWMAP-UHFFFAOYSA-N
MW434.22 g/mol
LogP-0.46
Rot. Bonds7

About 2-[[2-[[2-[(5-cyanothiophene-2-carbonyl)amino]acetyl]amino]acetyl]amino]acetyl iodide

2-[[2-[[2-[(5-cyanothiophene-2-carbonyl)amino]acetyl]amino]acetyl]amino]acetyl iodide (PubChem CID 153107757) has the molecular formula C12H11IN4O4S and a molecular weight of 434.22 g/mol. Its IUPAC name is 2-[[2-[[2-[(5-cyanothiophene-2-carbonyl)amino]acetyl]amino]acetyl]amino]acetyl iodide.

Molecular Properties

Compound Name2-[[2-[[2-[(5-cyanothiophene-2-carbonyl)amino]acetyl]amino]acetyl]amino]acetyl iodide
PubChem CID153107757
Molecular FormulaC12H11IN4O4S
Molecular Weight434.22 g/mol
Exact Mass433.95
IUPAC Name2-[[2-[[2-[(5-cyanothiophene-2-carbonyl)amino]acetyl]amino]acetyl]amino]acetyl iodide
SMILESN#Cc1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)I)s1
InChIInChI=1S/C12H11IN4O4S/c13-9(18)4-15-10(19)5-16-11(20)6-17-12(21)8-2-1-7(3-14)22-8/h1-2H,4-6H2,(H,15,19)(H,16,20)(H,17,21)
InChIKeyVSHXDIIGTZWMAP-UHFFFAOYSA-N
XLogP-0.46
TPSA128.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.22
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(5-cyanothiophene-2-carbonyl)amino]acetyl]amino]acetyl]amino]acetyl iodide?
The IUPAC name of 2-[[2-[[2-[(5-cyanothiophene-2-carbonyl)amino]acetyl]amino]acetyl]amino]acetyl iodide (CID 153107757) is 2-[[2-[[2-[(5-cyanothiophene-2-carbonyl)amino]acetyl]amino]acetyl]amino]acetyl iodide.
What is the SMILES notation for 2-[[2-[[2-[(5-cyanothiophene-2-carbonyl)amino]acetyl]amino]acetyl]amino]acetyl iodide?
The canonical SMILES for 2-[[2-[[2-[(5-cyanothiophene-2-carbonyl)amino]acetyl]amino]acetyl]amino]acetyl iodide is N#Cc1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)I)s1.
What is the InChIKey of 2-[[2-[[2-[(5-cyanothiophene-2-carbonyl)amino]acetyl]amino]acetyl]amino]acetyl iodide?
The InChIKey is VSHXDIIGTZWMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN4O4S/c13-9(18)4-15-10(19)5-16-11(20)6-17-12(21)8-2-1-7(3-14)22-8/h1-2H,4-6H2,(H,15,19)(H,16,20)(H,17,21).
What are the key properties of 2-[[2-[[2-[(5-cyanothiophene-2-carbonyl)amino]acetyl]amino]acetyl]amino]acetyl iodide?
2-[[2-[[2-[(5-cyanothiophene-2-carbonyl)amino]acetyl]amino]acetyl]amino]acetyl iodide has a molecular weight of 434.22 g/mol, XLogP of -0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(5-cyanothiophene-2-carbonyl)amino]acetyl]amino]acetyl]amino]acetyl iodide is sourced from PubChem (CID 153107757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).