1-(5-iodothiophen-3-yl)-2-(1-propylbenzimidazol-2-yl)ethanone

C16H15IN2OS — CID 115782049

IUPAC1-(5-iodothiophen-3-yl)-2-(1-propylbenzimidazol-2-yl)ethanone
SMILESCCCn1c(CC(=O)c2csc(I)c2)nc2ccccc21
InChIInChI=1S/C16H15IN2OS/c1-2-7-19-13-6-4-3-5-12(13)18-16(19)9-14(20)11-8-15(17)21-10-11/h3-6,8,10H,2,7,9H2,1H3
InChIKeyJDHRKMBQTAOVIG-UHFFFAOYSA-N
MW410.28 g/mol
LogP4.54
Rot. Bonds5

About 1-(5-iodothiophen-3-yl)-2-(1-propylbenzimidazol-2-yl)ethanone

1-(5-iodothiophen-3-yl)-2-(1-propylbenzimidazol-2-yl)ethanone (PubChem CID 115782049) has the molecular formula C16H15IN2OS and a molecular weight of 410.28 g/mol. Its IUPAC name is 1-(5-iodothiophen-3-yl)-2-(1-propylbenzimidazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-iodothiophen-3-yl)-2-(1-propylbenzimidazol-2-yl)ethanone
PubChem CID115782049
Molecular FormulaC16H15IN2OS
Molecular Weight410.28 g/mol
Exact Mass409.99
IUPAC Name1-(5-iodothiophen-3-yl)-2-(1-propylbenzimidazol-2-yl)ethanone
SMILESCCCn1c(CC(=O)c2csc(I)c2)nc2ccccc21
InChIInChI=1S/C16H15IN2OS/c1-2-7-19-13-6-4-3-5-12(13)18-16(19)9-14(20)11-8-15(17)21-10-11/h3-6,8,10H,2,7,9H2,1H3
InChIKeyJDHRKMBQTAOVIG-UHFFFAOYSA-N
XLogP4.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-propylbenzimidazol-2-yl)-1-pyrimidin-5-ylethanone
CID 102923180
1-(5-bromothiophen-3-yl)-2-(1-ethylbenzimidazol-2-yl)ethanone
CID 105114477
4-amino-1-(1-propylbenzimidazol-2-yl)butan-2-one
CID 116550850
4,4-dimethyl-1-(1-propylbenzimidazol-2-yl)pentan-2-one
CID 79754432
3-hydroxy-1-(1-propylbenzimidazol-2-yl)pentan-2-one
CID 103453160
3-methyl-1-(1-propylbenzimidazol-2-yl)hexan-2-one
CID 115781923
1-propyl-2-[(1-propylbenzimidazol-2-yl)methyl]benzimidazole
CID 102471082
2-(1-ethylbenzimidazol-2-yl)-1-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 105114551
2-(1-ethylbenzimidazol-2-yl)-1-(1-methylpyrazol-4-yl)ethanone
CID 79753537
6-amino-1-(1-propylbenzimidazol-2-yl)hexan-2-one
CID 116572144
1-(3-chlorophenyl)-2-(1-ethylbenzimidazol-2-yl)ethanone
CID 79755506
1-(1-methylcyclopentyl)-2-(1-propylbenzimidazol-2-yl)ethanone
CID 115781900

Frequently Asked Questions

What is the IUPAC name of 1-(5-iodothiophen-3-yl)-2-(1-propylbenzimidazol-2-yl)ethanone?
The IUPAC name of 1-(5-iodothiophen-3-yl)-2-(1-propylbenzimidazol-2-yl)ethanone (CID 115782049) is 1-(5-iodothiophen-3-yl)-2-(1-propylbenzimidazol-2-yl)ethanone.
What is the SMILES notation for 1-(5-iodothiophen-3-yl)-2-(1-propylbenzimidazol-2-yl)ethanone?
The canonical SMILES for 1-(5-iodothiophen-3-yl)-2-(1-propylbenzimidazol-2-yl)ethanone is CCCn1c(CC(=O)c2csc(I)c2)nc2ccccc21.
What is the InChIKey of 1-(5-iodothiophen-3-yl)-2-(1-propylbenzimidazol-2-yl)ethanone?
The InChIKey is JDHRKMBQTAOVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2OS/c1-2-7-19-13-6-4-3-5-12(13)18-16(19)9-14(20)11-8-15(17)21-10-11/h3-6,8,10H,2,7,9H2,1H3.
What are the key properties of 1-(5-iodothiophen-3-yl)-2-(1-propylbenzimidazol-2-yl)ethanone?
1-(5-iodothiophen-3-yl)-2-(1-propylbenzimidazol-2-yl)ethanone has a molecular weight of 410.28 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodothiophen-3-yl)-2-(1-propylbenzimidazol-2-yl)ethanone is sourced from PubChem (CID 115782049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).