N-(1-chlorobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide

C11H16ClNOS — CID 114294744

IUPACN-(1-chlorobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide
SMILESCCC(CCl)NC(=O)c1cc(C)c(C)s1
InChIInChI=1S/C11H16ClNOS/c1-4-9(6-12)13-11(14)10-5-7(2)8(3)15-10/h5,9H,4,6H2,1-3H3,(H,13,14)
InChIKeyHHQDWKQAISNZIL-UHFFFAOYSA-N
MW245.77 g/mol
LogP3.11
Rot. Bonds4

About N-(1-chlorobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide

N-(1-chlorobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide (PubChem CID 114294744) has the molecular formula C11H16ClNOS and a molecular weight of 245.77 g/mol. Its IUPAC name is N-(1-chlorobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-chlorobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide
PubChem CID114294744
Molecular FormulaC11H16ClNOS
Molecular Weight245.77 g/mol
Exact Mass245.06
IUPAC NameN-(1-chlorobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide
SMILESCCC(CCl)NC(=O)c1cc(C)c(C)s1
InChIInChI=1S/C11H16ClNOS/c1-4-9(6-12)13-11(14)10-5-7(2)8(3)15-10/h5,9H,4,6H2,1-3H3,(H,13,14)
InChIKeyHHQDWKQAISNZIL-UHFFFAOYSA-N
XLogP3.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.77
LogP ≤ 53.11
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-amino-1-sulfanylidenepentan-3-yl)-4,5-dimethylthiophene-2-carboxamide
CID 65239054
N-hex-1-yn-3-yl-4,5-dimethylthiophene-2-carboxamide
CID 103529059
5-(hexan-3-ylcarbamoyl)-2-methylthiophene-3-sulfonyl chloride
CID 112676753
(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid
CID 61132299
N-(4-bromobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide
CID 83178836
(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 61153074
N-[1-(1-adamantyl)propyl]-4,5-dimethylthiophene-2-carboxamide
CID 19585483
N-(2-chloropropyl)-4,5-dimethylthiophene-2-carboxamide
CID 114296674
N-(1-chlorobutan-2-yl)-2-methylbenzamide
CID 114294187
(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 61137175
(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 79010793
(2R)-4-amino-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-oxobutanoic acid
CID 107821349

Frequently Asked Questions

What is the IUPAC name of N-(1-chlorobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide?
The IUPAC name of N-(1-chlorobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide (CID 114294744) is N-(1-chlorobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide.
What is the SMILES notation for N-(1-chlorobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide?
The canonical SMILES for N-(1-chlorobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide is CCC(CCl)NC(=O)c1cc(C)c(C)s1.
What is the InChIKey of N-(1-chlorobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide?
The InChIKey is HHQDWKQAISNZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS/c1-4-9(6-12)13-11(14)10-5-7(2)8(3)15-10/h5,9H,4,6H2,1-3H3,(H,13,14).
What are the key properties of N-(1-chlorobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide?
N-(1-chlorobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide has a molecular weight of 245.77 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chlorobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 114294744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).