N-[3-(bromomethyl)phenyl]-3-chloro-4-methylthiophene-2-carboxamide

C13H11BrClNOS — CID 103406036

IUPACN-[3-(bromomethyl)phenyl]-3-chloro-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)Nc2cccc(CBr)c2)c1Cl
InChIInChI=1S/C13H11BrClNOS/c1-8-7-18-12(11(8)15)13(17)16-10-4-2-3-9(5-10)6-14/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyBMWIDCVNFUEQGS-UHFFFAOYSA-N
MW344.66 g/mol
LogP4.86
Rot. Bonds3

About N-[3-(bromomethyl)phenyl]-3-chloro-4-methylthiophene-2-carboxamide

N-[3-(bromomethyl)phenyl]-3-chloro-4-methylthiophene-2-carboxamide (PubChem CID 103406036) has the molecular formula C13H11BrClNOS and a molecular weight of 344.66 g/mol. Its IUPAC name is N-[3-(bromomethyl)phenyl]-3-chloro-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)phenyl]-3-chloro-4-methylthiophene-2-carboxamide
PubChem CID103406036
Molecular FormulaC13H11BrClNOS
Molecular Weight344.66 g/mol
Exact Mass342.94
IUPAC NameN-[3-(bromomethyl)phenyl]-3-chloro-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)Nc2cccc(CBr)c2)c1Cl
InChIInChI=1S/C13H11BrClNOS/c1-8-7-18-12(11(8)15)13(17)16-10-4-2-3-9(5-10)6-14/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyBMWIDCVNFUEQGS-UHFFFAOYSA-N
XLogP4.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.66
LogP ≤ 54.86
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-[3-(3-bromopropyl)phenyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 103406160
(E)-3-[3-[(3-chloro-4-methylthiophene-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 103400239
5-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-2-methylbenzoic acid
CID 103400124
N-(3-bromo-5-methylphenyl)-3-chloro-4-methylthiophene-2-carboxamide
CID 103526991
N-[3-(bromomethyl)phenyl]-3,5-dichlorobenzamide
CID 77231175
3-chloro-N-(4-iodophenyl)-4-methylthiophene-2-carboxamide
CID 103401913
2-bromo-N-[3-(bromomethyl)phenyl]-3-methylbenzamide
CID 114024071
N-[3-(bromomethyl)phenyl]-2,5-dichlorobenzamide
CID 114307198
4-bromo-N-[3-(bromomethyl)phenyl]-2-chlorobenzamide
CID 114307309
N-[3-(bromomethyl)phenyl]-2-chloro-6-fluorobenzamide
CID 114307297
N-[3-(bromomethyl)phenyl]-3-chloro-4-hydroxybenzamide
CID 114307203
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 107578779

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)phenyl]-3-chloro-4-methylthiophene-2-carboxamide?
The IUPAC name of N-[3-(bromomethyl)phenyl]-3-chloro-4-methylthiophene-2-carboxamide (CID 103406036) is N-[3-(bromomethyl)phenyl]-3-chloro-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[3-(bromomethyl)phenyl]-3-chloro-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-[3-(bromomethyl)phenyl]-3-chloro-4-methylthiophene-2-carboxamide is Cc1csc(C(=O)Nc2cccc(CBr)c2)c1Cl.
What is the InChIKey of N-[3-(bromomethyl)phenyl]-3-chloro-4-methylthiophene-2-carboxamide?
The InChIKey is BMWIDCVNFUEQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNOS/c1-8-7-18-12(11(8)15)13(17)16-10-4-2-3-9(5-10)6-14/h2-5,7H,6H2,1H3,(H,16,17).
What are the key properties of N-[3-(bromomethyl)phenyl]-3-chloro-4-methylthiophene-2-carboxamide?
N-[3-(bromomethyl)phenyl]-3-chloro-4-methylthiophene-2-carboxamide has a molecular weight of 344.66 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)phenyl]-3-chloro-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 103406036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).