4-iodo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide

C14H14INOS2 — CID 46684444

IUPAC4-iodo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
SMILESO=C(NCCSCc1cccs1)c1ccc(I)cc1
InChIInChI=1S/C14H14INOS2/c15-12-5-3-11(4-6-12)14(17)16-7-9-18-10-13-2-1-8-19-13/h1-6,8H,7,9-10H2,(H,16,17)
InChIKeyBVYKKSLQQGVRAA-UHFFFAOYSA-N
MW403.31 g/mol
LogP4.02
Rot. Bonds6

About 4-iodo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide

4-iodo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide (PubChem CID 46684444) has the molecular formula C14H14INOS2 and a molecular weight of 403.31 g/mol. Its IUPAC name is 4-iodo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide.

Molecular Properties

Compound Name4-iodo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
PubChem CID46684444
Molecular FormulaC14H14INOS2
Molecular Weight403.31 g/mol
Exact Mass402.96
IUPAC Name4-iodo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
SMILESO=C(NCCSCc1cccs1)c1ccc(I)cc1
InChIInChI=1S/C14H14INOS2/c15-12-5-3-11(4-6-12)14(17)16-7-9-18-10-13-2-1-8-19-13/h1-6,8H,7,9-10H2,(H,16,17)
InChIKeyBVYKKSLQQGVRAA-UHFFFAOYSA-N
XLogP4.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(methylsulfamoyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 17443070
N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-2H-benzotriazole-5-carboxamide
CID 17408604
4-[(propan-2-ylcarbamoylamino)methyl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 9472075
1-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]pyrazole-4-carboxamide
CID 18086697
5-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]thiophene-2-carboxamide
CID 46516732
2,5-dichloro-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 46819854
4-(4-oxoquinazolin-3-yl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 24515822
5-methyl-3-phenyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]-1,2-oxazole-4-carboxamide
CID 9472032
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-fluorobenzoate
CID 8861273
2-(difluoromethoxy)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 46516746
3-piperidin-1-ylsulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 46819848
N-[1-oxo-1-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]propan-2-yl]furan-3-carboxamide
CID 47051551

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide?
The IUPAC name of 4-iodo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide (CID 46684444) is 4-iodo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide.
What is the SMILES notation for 4-iodo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide?
The canonical SMILES for 4-iodo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide is O=C(NCCSCc1cccs1)c1ccc(I)cc1.
What is the InChIKey of 4-iodo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide?
The InChIKey is BVYKKSLQQGVRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14INOS2/c15-12-5-3-11(4-6-12)14(17)16-7-9-18-10-13-2-1-8-19-13/h1-6,8H,7,9-10H2,(H,16,17).
What are the key properties of 4-iodo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide?
4-iodo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide has a molecular weight of 403.31 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide is sourced from PubChem (CID 46684444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).