N-(4-bromobutyl)-3-chloro-4-methylthiophene-2-carboxamide

C10H13BrClNOS — CID 106846016

IUPACN-(4-bromobutyl)-3-chloro-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)NCCCCBr)c1Cl
InChIInChI=1S/C10H13BrClNOS/c1-7-6-15-9(8(7)12)10(14)13-5-3-2-4-11/h6H,2-5H2,1H3,(H,13,14)
InChIKeyHBRSOUMDVSQACK-UHFFFAOYSA-N
MW310.64 g/mol
LogP3.61
Rot. Bonds5

About N-(4-bromobutyl)-3-chloro-4-methylthiophene-2-carboxamide

N-(4-bromobutyl)-3-chloro-4-methylthiophene-2-carboxamide (PubChem CID 106846016) has the molecular formula C10H13BrClNOS and a molecular weight of 310.64 g/mol. Its IUPAC name is N-(4-bromobutyl)-3-chloro-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromobutyl)-3-chloro-4-methylthiophene-2-carboxamide
PubChem CID106846016
Molecular FormulaC10H13BrClNOS
Molecular Weight310.64 g/mol
Exact Mass308.96
IUPAC NameN-(4-bromobutyl)-3-chloro-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)NCCCCBr)c1Cl
InChIInChI=1S/C10H13BrClNOS/c1-7-6-15-9(8(7)12)10(14)13-5-3-2-4-11/h6H,2-5H2,1H3,(H,13,14)
InChIKeyHBRSOUMDVSQACK-UHFFFAOYSA-N
XLogP3.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.64
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-3-chloro-4-methylthiophene-2-carboxamide
CID 103400298
N-(4-amino-4-sulfanylidenebutyl)-3-chloro-4-methylthiophene-2-carboxamide
CID 103401796
N-but-3-enyl-3-chloro-4-methylthiophene-2-carboxamide
CID 103403000
N-but-3-ynyl-3-chloro-4-methylthiophene-2-carboxamide
CID 103405315
3-chloro-N-(3-chloropentyl)-4-methylthiophene-2-carboxamide
CID 103406198
N-(3-bromopropyl)-3-chlorothiophene-2-carboxamide
CID 80641343
3-chloro-4-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiophene-2-carboxamide
CID 103403401
3-chloro-4-methyl-N-(2-methylprop-2-enyl)thiophene-2-carboxamide
CID 103403010
N-(1-bromo-3-methylbutan-2-yl)-3-chloro-4-methylthiophene-2-carboxamide
CID 103406104
3-chloro-N-(1,3-dibromo-2-methylpropan-2-yl)-4-methylthiophene-2-carboxamide
CID 103406130
2-bromo-1-(3-chloro-4-methylthiophen-2-yl)ethanone
CID 103407197
N-[3-(3-bromopropyl)phenyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 103406160

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutyl)-3-chloro-4-methylthiophene-2-carboxamide?
The IUPAC name of N-(4-bromobutyl)-3-chloro-4-methylthiophene-2-carboxamide (CID 106846016) is N-(4-bromobutyl)-3-chloro-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(4-bromobutyl)-3-chloro-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-(4-bromobutyl)-3-chloro-4-methylthiophene-2-carboxamide is Cc1csc(C(=O)NCCCCBr)c1Cl.
What is the InChIKey of N-(4-bromobutyl)-3-chloro-4-methylthiophene-2-carboxamide?
The InChIKey is HBRSOUMDVSQACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClNOS/c1-7-6-15-9(8(7)12)10(14)13-5-3-2-4-11/h6H,2-5H2,1H3,(H,13,14).
What are the key properties of N-(4-bromobutyl)-3-chloro-4-methylthiophene-2-carboxamide?
N-(4-bromobutyl)-3-chloro-4-methylthiophene-2-carboxamide has a molecular weight of 310.64 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutyl)-3-chloro-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 106846016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).