2-[4-(5-iodothiophene-3-carbonyl)thiomorpholin-3-yl]acetic acid

C11H12INO3S2 — CID 79685750

IUPAC2-[4-(5-iodothiophene-3-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1csc(I)c1
InChIInChI=1S/C11H12INO3S2/c12-9-3-7(5-18-9)11(16)13-1-2-17-6-8(13)4-10(14)15/h3,5,8H,1-2,4,6H2,(H,14,15)
InChIKeyCSHHPLIMYKDAST-UHFFFAOYSA-N
MW397.26 g/mol
LogP2.38
Rot. Bonds3

About 2-[4-(5-iodothiophene-3-carbonyl)thiomorpholin-3-yl]acetic acid

2-[4-(5-iodothiophene-3-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 79685750) has the molecular formula C11H12INO3S2 and a molecular weight of 397.26 g/mol. Its IUPAC name is 2-[4-(5-iodothiophene-3-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-iodothiophene-3-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID79685750
Molecular FormulaC11H12INO3S2
Molecular Weight397.26 g/mol
Exact Mass396.93
IUPAC Name2-[4-(5-iodothiophene-3-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1csc(I)c1
InChIInChI=1S/C11H12INO3S2/c12-9-3-7(5-18-9)11(16)13-1-2-17-6-8(13)4-10(14)15/h3,5,8H,1-2,4,6H2,(H,14,15)
InChIKeyCSHHPLIMYKDAST-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-iodothiophene-3-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(5-iodothiophene-3-carbonyl)thiomorpholin-3-yl]acetic acid (CID 79685750) is 2-[4-(5-iodothiophene-3-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-iodothiophene-3-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(5-iodothiophene-3-carbonyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)c1csc(I)c1.
What is the InChIKey of 2-[4-(5-iodothiophene-3-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is CSHHPLIMYKDAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO3S2/c12-9-3-7(5-18-9)11(16)13-1-2-17-6-8(13)4-10(14)15/h3,5,8H,1-2,4,6H2,(H,14,15).
What are the key properties of 2-[4-(5-iodothiophene-3-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(5-iodothiophene-3-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 397.26 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-iodothiophene-3-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 79685750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).