N-[(3-bromothiophen-2-yl)methyl]-6-chloropyridine-3-carboxamide

C11H8BrClN2OS — CID 78986104

IUPACN-[(3-bromothiophen-2-yl)methyl]-6-chloropyridine-3-carboxamide
SMILESO=C(NCc1sccc1Br)c1ccc(Cl)nc1
InChIInChI=1S/C11H8BrClN2OS/c12-8-3-4-17-9(8)6-15-11(16)7-1-2-10(13)14-5-7/h1-5H,6H2,(H,15,16)
InChIKeyPKBSEOVOPODWLE-UHFFFAOYSA-N
MW331.62 g/mol
LogP3.49
Rot. Bonds3

About N-[(3-bromothiophen-2-yl)methyl]-6-chloropyridine-3-carboxamide

N-[(3-bromothiophen-2-yl)methyl]-6-chloropyridine-3-carboxamide (PubChem CID 78986104) has the molecular formula C11H8BrClN2OS and a molecular weight of 331.62 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-6-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-6-chloropyridine-3-carboxamide
PubChem CID78986104
Molecular FormulaC11H8BrClN2OS
Molecular Weight331.62 g/mol
Exact Mass329.92
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-6-chloropyridine-3-carboxamide
SMILESO=C(NCc1sccc1Br)c1ccc(Cl)nc1
InChIInChI=1S/C11H8BrClN2OS/c12-8-3-4-17-9(8)6-15-11(16)7-1-2-10(13)14-5-7/h1-5H,6H2,(H,15,16)
InChIKeyPKBSEOVOPODWLE-UHFFFAOYSA-N
XLogP3.49
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.62
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromothiophen-2-yl)methyl]-6-fluoropyridine-3-carboxamide
CID 78962520
5-[(3-bromothiophen-2-yl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 78925537
N-[(3-bromothiophen-2-yl)methyl]-5,6-dichloropyridine-3-carboxamide
CID 78986029
N-[(3-bromothiophen-2-yl)methyl]-1,3-thiazole-5-carboxamide
CID 103632444
N-[(3-bromothiophen-2-yl)methyl]-3-hydroxy-4-iodobenzamide
CID 113434715
6-chloro-N-[2-(3-chlorothiophen-2-yl)-2-oxoethyl]pyridine-3-carboxamide
CID 22147914
6-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 47230453
6-chloro-N-ethylpyridine-3-carboxamide
CID 819370
N-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethoxy)benzamide
CID 115598108
N-[(3-bromothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 49164156
6-chloro-N-(pyridazin-3-ylmethyl)pyridine-3-carboxamide
CID 106832257
3-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-methylbenzamide
CID 113460610

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-6-chloropyridine-3-carboxamide?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-6-chloropyridine-3-carboxamide (CID 78986104) is N-[(3-bromothiophen-2-yl)methyl]-6-chloropyridine-3-carboxamide.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-6-chloropyridine-3-carboxamide?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-6-chloropyridine-3-carboxamide is O=C(NCc1sccc1Br)c1ccc(Cl)nc1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-6-chloropyridine-3-carboxamide?
The InChIKey is PKBSEOVOPODWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2OS/c12-8-3-4-17-9(8)6-15-11(16)7-1-2-10(13)14-5-7/h1-5H,6H2,(H,15,16).
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-6-chloropyridine-3-carboxamide?
N-[(3-bromothiophen-2-yl)methyl]-6-chloropyridine-3-carboxamide has a molecular weight of 331.62 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-6-chloropyridine-3-carboxamide is sourced from PubChem (CID 78986104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).