N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methoxythiophene-2-carboxamide

C13H20ClNO2S — CID 106355861

IUPACN-(1-chloro-4,4-dimethylpentan-3-yl)-3-methoxythiophene-2-carboxamide
SMILESCOc1ccsc1C(=O)NC(CCCl)C(C)(C)C
InChIInChI=1S/C13H20ClNO2S/c1-13(2,3)10(5-7-14)15-12(16)11-9(17-4)6-8-18-11/h6,8,10H,5,7H2,1-4H3,(H,15,16)
InChIKeyKLPJXPINPFRQKH-UHFFFAOYSA-N
MW289.83 g/mol
LogP3.53
Rot. Bonds5

About N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methoxythiophene-2-carboxamide

N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methoxythiophene-2-carboxamide (PubChem CID 106355861) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methoxythiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-4,4-dimethylpentan-3-yl)-3-methoxythiophene-2-carboxamide
PubChem CID106355861
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC NameN-(1-chloro-4,4-dimethylpentan-3-yl)-3-methoxythiophene-2-carboxamide
SMILESCOc1ccsc1C(=O)NC(CCCl)C(C)(C)C
InChIInChI=1S/C13H20ClNO2S/c1-13(2,3)10(5-7-14)15-12(16)11-9(17-4)6-8-18-11/h6,8,10H,5,7H2,1-4H3,(H,15,16)
InChIKeyKLPJXPINPFRQKH-UHFFFAOYSA-N
XLogP3.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-methoxythiophene-2-carboxamide
CID 86940750
N-(1-chloro-4,4-dimethylpentan-3-yl)-3-hydroxy-4-methoxybenzamide
CID 106355864
N-(3-chloro-2,2-dimethylpropyl)-3-methoxythiophene-2-carboxamide
CID 115364635
N-(1-chloro-2-methylbutan-2-yl)-3-methoxythiophene-2-carboxamide
CID 114303689
N-[(2S)-1-aminopropan-2-yl]-3-methoxythiophene-2-carboxamide
CID 120508214
N-but-3-yn-2-yl-3-methoxythiophene-2-carboxamide
CID 114390087
(2S)-2-[(3-methoxythiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 81126687
3-methoxy-N-pent-1-yn-3-ylthiophene-2-carboxamide
CID 103579170
N-[2-(chloromethyl)-2-ethylbutyl]-3-methoxythiophene-2-carboxamide
CID 106253944
N-(2-hydroxy-2,5-dimethylhexyl)-3-methoxythiophene-2-carboxamide
CID 111485302
4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)benzamide
CID 106355822
N-[2-(4-chlorophenyl)propan-2-yl]-3-methoxythiophene-2-carboxamide
CID 110445987

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methoxythiophene-2-carboxamide?
The IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methoxythiophene-2-carboxamide (CID 106355861) is N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methoxythiophene-2-carboxamide.
What is the SMILES notation for N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methoxythiophene-2-carboxamide?
The canonical SMILES for N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methoxythiophene-2-carboxamide is COc1ccsc1C(=O)NC(CCCl)C(C)(C)C.
What is the InChIKey of N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methoxythiophene-2-carboxamide?
The InChIKey is KLPJXPINPFRQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-13(2,3)10(5-7-14)15-12(16)11-9(17-4)6-8-18-11/h6,8,10H,5,7H2,1-4H3,(H,15,16).
What are the key properties of N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methoxythiophene-2-carboxamide?
N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methoxythiophene-2-carboxamide has a molecular weight of 289.83 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methoxythiophene-2-carboxamide is sourced from PubChem (CID 106355861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).