N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-iodo-3-methylbenzamide

C17H20INOS — CID 55777692

IUPACN-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-iodo-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(c2cccs2)C(C)(C)C)c1I
InChIInChI=1S/C17H20INOS/c1-11-7-5-8-12(14(11)18)16(20)19-15(17(2,3)4)13-9-6-10-21-13/h5-10,15H,1-4H3,(H,19,20)
InChIKeyBFKJEGTWZYLISG-UHFFFAOYSA-N
MW413.32 g/mol
LogP5.18
Rot. Bonds3

About N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-iodo-3-methylbenzamide

N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-iodo-3-methylbenzamide (PubChem CID 55777692) has the molecular formula C17H20INOS and a molecular weight of 413.32 g/mol. Its IUPAC name is N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-iodo-3-methylbenzamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-iodo-3-methylbenzamide
PubChem CID55777692
Molecular FormulaC17H20INOS
Molecular Weight413.32 g/mol
Exact Mass413.03
IUPAC NameN-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-iodo-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(c2cccs2)C(C)(C)C)c1I
InChIInChI=1S/C17H20INOS/c1-11-7-5-8-12(14(11)18)16(20)19-15(17(2,3)4)13-9-6-10-21-13/h5-10,15H,1-4H3,(H,19,20)
InChIKeyBFKJEGTWZYLISG-UHFFFAOYSA-N
XLogP5.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.32
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-2,2-dimethyl-1-phenylpropyl]-2-methylbenzamide
CID 51940796
4-bromo-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-fluorobenzamide
CID 55661710
N-but-3-en-2-yl-2-iodo-3-methylbenzamide
CID 103750095
1-[2-(difluoromethoxy)-6-methylphenyl]-3-(2,2-dimethyl-1-thiophen-2-ylpropyl)urea
CID 56587117
N-(1,1-dimethoxypropan-2-yl)-2-iodo-3-methylbenzamide
CID 114030618
2-cyclopropyl-2-[(2-iodo-3-methylbenzoyl)amino]acetic acid
CID 113263253
N-[(1S)-1-(4-bromophenyl)ethyl]-2-iodo-3-methylbenzamide
CID 39708887
N-ethyl-2-iodo-3-methylbenzamide
CID 69076024
2-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]acetyl]amino]-N-phenylbenzamide
CID 55859880
N-(4-hydroxy-2-methylbutan-2-yl)-2-iodo-3-methylbenzamide
CID 103944788
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;hydrochloride
CID 119046188
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 55778041

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-iodo-3-methylbenzamide?
The IUPAC name of N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-iodo-3-methylbenzamide (CID 55777692) is N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-iodo-3-methylbenzamide.
What is the SMILES notation for N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-iodo-3-methylbenzamide?
The canonical SMILES for N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-iodo-3-methylbenzamide is Cc1cccc(C(=O)NC(c2cccs2)C(C)(C)C)c1I.
What is the InChIKey of N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-iodo-3-methylbenzamide?
The InChIKey is BFKJEGTWZYLISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20INOS/c1-11-7-5-8-12(14(11)18)16(20)19-15(17(2,3)4)13-9-6-10-21-13/h5-10,15H,1-4H3,(H,19,20).
What are the key properties of N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-iodo-3-methylbenzamide?
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-iodo-3-methylbenzamide has a molecular weight of 413.32 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-iodo-3-methylbenzamide is sourced from PubChem (CID 55777692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).