2-[1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid

C15H18INO3S — CID 65443486

IUPAC2-[1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCc1cc(I)ccc1NC(=O)CSCC1(CC(=O)O)CC1
InChIInChI=1S/C15H18INO3S/c1-10-6-11(16)2-3-12(10)17-13(18)8-21-9-15(4-5-15)7-14(19)20/h2-3,6H,4-5,7-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyCOJARNGMHGMKIP-UHFFFAOYSA-N
MW419.28 g/mol
LogP3.53
Rot. Bonds7

About 2-[1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65443486) has the molecular formula C15H18INO3S and a molecular weight of 419.28 g/mol. Its IUPAC name is 2-[1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65443486
Molecular FormulaC15H18INO3S
Molecular Weight419.28 g/mol
Exact Mass419.01
IUPAC Name2-[1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCc1cc(I)ccc1NC(=O)CSCC1(CC(=O)O)CC1
InChIInChI=1S/C15H18INO3S/c1-10-6-11(16)2-3-12(10)17-13(18)8-21-9-15(4-5-15)7-14(19)20/h2-3,6H,4-5,7-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyCOJARNGMHGMKIP-UHFFFAOYSA-N
XLogP3.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65444079
2-[1-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443079
2-(2-aminoethylsulfanyl)-N-(4-iodo-2-methylphenyl)acetamide
CID 43249676
2-[1-[[2-(2-chloroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443269
2-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 40883287
2-(ethylamino)-N-(4-iodo-2-methylphenyl)acetamide
CID 4799659
2-[2-(4-iodo-2-methylanilino)-2-oxoethoxy]acetic acid
CID 60708310
N-(4-iodo-2-methylphenyl)-2-(trifluoromethylsulfanyl)acetamide
CID 55667551
1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
CID 81168189
2-[1-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443101
N-(4-iodo-2-methylphenyl)-3-oxobutanamide
CID 61250967
2-(4-hydroxyphenyl)sulfanyl-N-(4-iodo-2-methylphenyl)acetamide
CID 61031719

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 65443486) is 2-[1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid is Cc1cc(I)ccc1NC(=O)CSCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is COJARNGMHGMKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18INO3S/c1-10-6-11(16)2-3-12(10)17-13(18)8-21-9-15(4-5-15)7-14(19)20/h2-3,6H,4-5,7-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 419.28 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65443486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).