N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-5-sulfanylbenzamide

C13H11BrClNOS2 — CID 107025971

IUPACN-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-5-sulfanylbenzamide
SMILESCN(Cc1csc(Br)c1)C(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C13H11BrClNOS2/c1-16(6-8-4-12(14)19-7-8)13(17)10-5-9(18)2-3-11(10)15/h2-5,7,18H,6H2,1H3
InChIKeyBBPUXBQRMVIEBJ-UHFFFAOYSA-N
MW376.73 g/mol
LogP4.72
Rot. Bonds3

About N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-5-sulfanylbenzamide

N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-5-sulfanylbenzamide (PubChem CID 107025971) has the molecular formula C13H11BrClNOS2 and a molecular weight of 376.73 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-5-sulfanylbenzamide
PubChem CID107025971
Molecular FormulaC13H11BrClNOS2
Molecular Weight376.73 g/mol
Exact Mass374.92
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-5-sulfanylbenzamide
SMILESCN(Cc1csc(Br)c1)C(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C13H11BrClNOS2/c1-16(6-8-4-12(14)19-7-8)13(17)10-5-9(18)2-3-11(10)15/h2-5,7,18H,6H2,1H3
InChIKeyBBPUXBQRMVIEBJ-UHFFFAOYSA-N
XLogP4.72
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.73
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-2,5-dichloro-N-methylbenzamide
CID 47389181
N-[(5-bromothiophen-3-yl)methyl]-4-chloro-N-methylpyridine-3-carboxamide
CID 81226605
4-bromo-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylbenzamide
CID 81295413
N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methylfuran-3-carboxamide
CID 106685074
N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N,2-dimethylbenzamide
CID 82883457
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-(4-sulfanylphenyl)acetamide
CID 107025972
N-[(5-bromothiophen-3-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide
CID 103220862
5-bromo-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylbenzamide
CID 65307667
2-bromo-N-[(5-bromothiophen-3-yl)methyl]-N-methylpyridine-3-carboxamide
CID 103754914
N-[(5-bromothiophen-3-yl)methyl]-2-fluoro-N,5-dimethylbenzamide
CID 62515714
N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethylthiophene-2-carboxamide
CID 54984120
N-[(5-bromothiophen-3-yl)methyl]-2,3,4-trimethoxy-N-methylbenzamide
CID 60580019

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-5-sulfanylbenzamide?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-5-sulfanylbenzamide (CID 107025971) is N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-5-sulfanylbenzamide.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-5-sulfanylbenzamide?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-5-sulfanylbenzamide is CN(Cc1csc(Br)c1)C(=O)c1cc(S)ccc1Cl.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-5-sulfanylbenzamide?
The InChIKey is BBPUXBQRMVIEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNOS2/c1-16(6-8-4-12(14)19-7-8)13(17)10-5-9(18)2-3-11(10)15/h2-5,7,18H,6H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-5-sulfanylbenzamide?
N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-5-sulfanylbenzamide has a molecular weight of 376.73 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-5-sulfanylbenzamide is sourced from PubChem (CID 107025971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).