3-[(5-iodothiophene-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid

C12H10INO3S2 — CID 79693778

IUPAC3-[(5-iodothiophene-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1csc(I)c1)c1cccs1
InChIInChI=1S/C12H10INO3S2/c13-10-4-7(6-19-10)12(17)14-8(5-11(15)16)9-2-1-3-18-9/h1-4,6,8H,5H2,(H,14,17)(H,15,16)
InChIKeyHFOWJLQDZOYJTB-UHFFFAOYSA-N
MW407.25 g/mol
LogP3.36
Rot. Bonds5

About 3-[(5-iodothiophene-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid

3-[(5-iodothiophene-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 79693778) has the molecular formula C12H10INO3S2 and a molecular weight of 407.25 g/mol. Its IUPAC name is 3-[(5-iodothiophene-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(5-iodothiophene-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
PubChem CID79693778
Molecular FormulaC12H10INO3S2
Molecular Weight407.25 g/mol
Exact Mass406.91
IUPAC Name3-[(5-iodothiophene-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1csc(I)c1)c1cccs1
InChIInChI=1S/C12H10INO3S2/c13-10-4-7(6-19-10)12(17)14-8(5-11(15)16)9-2-1-3-18-9/h1-4,6,8H,5H2,(H,14,17)(H,15,16)
InChIKeyHFOWJLQDZOYJTB-UHFFFAOYSA-N
XLogP3.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 43712134
3-[(2-iodobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 45350832
3-[(2-oxo-1H-pyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 106703085
3-[(4-bromo-3-chlorobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 81295751
(3R)-3-(quinoline-6-carbonylamino)-3-thiophen-2-ylpropanoic acid
CID 97337209
3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61213668
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982
3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid
CID 43700897
3-(butanoylamino)-3-thiophen-2-ylpropanoic acid
CID 60750131
5-iodo-N-(1-phenylpropan-2-yl)thiophene-3-carboxamide
CID 79692781
(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 79685650
(2R)-2-[(5-iodothiophene-3-carbonyl)amino]hexanedioic acid
CID 107831442

Frequently Asked Questions

What is the IUPAC name of 3-[(5-iodothiophene-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(5-iodothiophene-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid (CID 79693778) is 3-[(5-iodothiophene-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(5-iodothiophene-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(5-iodothiophene-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid is O=C(O)CC(NC(=O)c1csc(I)c1)c1cccs1.
What is the InChIKey of 3-[(5-iodothiophene-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is HFOWJLQDZOYJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10INO3S2/c13-10-4-7(6-19-10)12(17)14-8(5-11(15)16)9-2-1-3-18-9/h1-4,6,8H,5H2,(H,14,17)(H,15,16).
What are the key properties of 3-[(5-iodothiophene-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?
3-[(5-iodothiophene-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 407.25 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-iodothiophene-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 79693778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).