2-[(3-chloro-2-methylpropanoyl)amino]thiophene-3-carboxamide

C9H11ClN2O2S — CID 62726791

IUPAC2-[(3-chloro-2-methylpropanoyl)amino]thiophene-3-carboxamide
SMILESCC(CCl)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C9H11ClN2O2S/c1-5(4-10)8(14)12-9-6(7(11)13)2-3-15-9/h2-3,5H,4H2,1H3,(H2,11,13)(H,12,14)
InChIKeyBYUAWWHNVGYIBU-UHFFFAOYSA-N
MW246.72 g/mol
LogP1.66
Rot. Bonds4

About 2-[(3-chloro-2-methylpropanoyl)amino]thiophene-3-carboxamide

2-[(3-chloro-2-methylpropanoyl)amino]thiophene-3-carboxamide (PubChem CID 62726791) has the molecular formula C9H11ClN2O2S and a molecular weight of 246.72 g/mol. Its IUPAC name is 2-[(3-chloro-2-methylpropanoyl)amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3-chloro-2-methylpropanoyl)amino]thiophene-3-carboxamide
PubChem CID62726791
Molecular FormulaC9H11ClN2O2S
Molecular Weight246.72 g/mol
Exact Mass246.02
IUPAC Name2-[(3-chloro-2-methylpropanoyl)amino]thiophene-3-carboxamide
SMILESCC(CCl)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C9H11ClN2O2S/c1-5(4-10)8(14)12-9-6(7(11)13)2-3-15-9/h2-3,5H,4H2,1H3,(H2,11,13)(H,12,14)
InChIKeyBYUAWWHNVGYIBU-UHFFFAOYSA-N
XLogP1.66
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2-aminobutanoyl]amino]thiophene-3-carboxamide
CID 79023007
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] benzoate
CID 25387908
2-(4-chlorobutanoylamino)thiophene-3-carboxamide
CID 63309353
2-[2-[methyl(3-methylbutyl)amino]propanoylamino]thiophene-3-carboxamide
CID 47287881
2-[2-[(4-chlorophenyl)methyl-methylamino]propanoylamino]thiophene-3-carboxamide
CID 55432559
2-[(2-aminoacetyl)amino]thiophene-3-carboxamide
CID 60641622
2-[(2-chloro-2-phenylacetyl)amino]thiophene-3-carboxamide
CID 43470594
2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]thiophene-3-carboxamide
CID 80550057
2-[[(2S)-2-piperidin-1-ylpropanoyl]amino]thiophene-3-carboxamide
CID 9249663
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 40820884
2-[[(2R)-4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]thiophene-3-carboxamide
CID 2553970
2-[[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]amino]propanoic acid
CID 43467104

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-methylpropanoyl)amino]thiophene-3-carboxamide?
The IUPAC name of 2-[(3-chloro-2-methylpropanoyl)amino]thiophene-3-carboxamide (CID 62726791) is 2-[(3-chloro-2-methylpropanoyl)amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(3-chloro-2-methylpropanoyl)amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[(3-chloro-2-methylpropanoyl)amino]thiophene-3-carboxamide is CC(CCl)C(=O)Nc1sccc1C(N)=O.
What is the InChIKey of 2-[(3-chloro-2-methylpropanoyl)amino]thiophene-3-carboxamide?
The InChIKey is BYUAWWHNVGYIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2S/c1-5(4-10)8(14)12-9-6(7(11)13)2-3-15-9/h2-3,5H,4H2,1H3,(H2,11,13)(H,12,14).
What are the key properties of 2-[(3-chloro-2-methylpropanoyl)amino]thiophene-3-carboxamide?
2-[(3-chloro-2-methylpropanoyl)amino]thiophene-3-carboxamide has a molecular weight of 246.72 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-methylpropanoyl)amino]thiophene-3-carboxamide is sourced from PubChem (CID 62726791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).