N-(1-chloro-4,4-dimethylpentan-3-yl)-5-ethylthiophene-2-carboxamide

C14H22ClNOS — CID 106355739

IUPACN-(1-chloro-4,4-dimethylpentan-3-yl)-5-ethylthiophene-2-carboxamide
SMILESCCc1ccc(C(=O)NC(CCCl)C(C)(C)C)s1
InChIInChI=1S/C14H22ClNOS/c1-5-10-6-7-11(18-10)13(17)16-12(8-9-15)14(2,3)4/h6-7,12H,5,8-9H2,1-4H3,(H,16,17)
InChIKeyMYSSYZJDZMHHER-UHFFFAOYSA-N
MW287.86 g/mol
LogP4.08
Rot. Bonds5

About N-(1-chloro-4,4-dimethylpentan-3-yl)-5-ethylthiophene-2-carboxamide

N-(1-chloro-4,4-dimethylpentan-3-yl)-5-ethylthiophene-2-carboxamide (PubChem CID 106355739) has the molecular formula C14H22ClNOS and a molecular weight of 287.86 g/mol. Its IUPAC name is N-(1-chloro-4,4-dimethylpentan-3-yl)-5-ethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-4,4-dimethylpentan-3-yl)-5-ethylthiophene-2-carboxamide
PubChem CID106355739
Molecular FormulaC14H22ClNOS
Molecular Weight287.86 g/mol
Exact Mass287.11
IUPAC NameN-(1-chloro-4,4-dimethylpentan-3-yl)-5-ethylthiophene-2-carboxamide
SMILESCCc1ccc(C(=O)NC(CCCl)C(C)(C)C)s1
InChIInChI=1S/C14H22ClNOS/c1-5-10-6-7-11(18-10)13(17)16-12(8-9-15)14(2,3)4/h6-7,12H,5,8-9H2,1-4H3,(H,16,17)
InChIKeyMYSSYZJDZMHHER-UHFFFAOYSA-N
XLogP4.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.86
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-chloro-4,4-dimethylpentan-3-yl)-4-ethylbenzamide
CID 106355559
N-[(2R)-1-aminopropan-2-yl]-5-ethylthiophene-2-carboxamide
CID 104873084
N-(1-aminobutan-2-yl)-5-ethylthiophene-2-carboxamide
CID 65193940
4-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)benzamide
CID 106355822
2-[(5-ethylthiophene-2-carbonyl)amino]hexanoic acid
CID 43469771
5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)furan-2-carboxamide
CID 106355672
N-(1-chloro-3-phenylpropan-2-yl)-5-ethylthiophene-2-carboxamide
CID 114300346
N-(6-chlorohexyl)-5-ethylthiophene-2-carboxamide
CID 107847091
2-[(5-ethylthiophene-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82787407
(2R)-2-[(5-ethylthiophene-2-carbonyl)amino]hexanedioic acid
CID 107831637
3-[(5-ethylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 81368751
N-(2-cyanopropan-2-yl)-5-ethylthiophene-2-carboxamide
CID 55028707

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-5-ethylthiophene-2-carboxamide?
The IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-5-ethylthiophene-2-carboxamide (CID 106355739) is N-(1-chloro-4,4-dimethylpentan-3-yl)-5-ethylthiophene-2-carboxamide.
What is the SMILES notation for N-(1-chloro-4,4-dimethylpentan-3-yl)-5-ethylthiophene-2-carboxamide?
The canonical SMILES for N-(1-chloro-4,4-dimethylpentan-3-yl)-5-ethylthiophene-2-carboxamide is CCc1ccc(C(=O)NC(CCCl)C(C)(C)C)s1.
What is the InChIKey of N-(1-chloro-4,4-dimethylpentan-3-yl)-5-ethylthiophene-2-carboxamide?
The InChIKey is MYSSYZJDZMHHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNOS/c1-5-10-6-7-11(18-10)13(17)16-12(8-9-15)14(2,3)4/h6-7,12H,5,8-9H2,1-4H3,(H,16,17).
What are the key properties of N-(1-chloro-4,4-dimethylpentan-3-yl)-5-ethylthiophene-2-carboxamide?
N-(1-chloro-4,4-dimethylpentan-3-yl)-5-ethylthiophene-2-carboxamide has a molecular weight of 287.86 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4,4-dimethylpentan-3-yl)-5-ethylthiophene-2-carboxamide is sourced from PubChem (CID 106355739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).