4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-sulfanylbenzamide

C12H9BrClNOS2 — CID 107030591

IUPAC4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-sulfanylbenzamide
SMILESO=C(NCc1ccc(Cl)s1)c1ccc(Br)cc1S
InChIInChI=1S/C12H9BrClNOS2/c13-7-1-3-9(10(17)5-7)12(16)15-6-8-2-4-11(14)18-8/h1-5,17H,6H2,(H,15,16)
InChIKeyZBCKJIXZWPKYLE-UHFFFAOYSA-N
MW362.70 g/mol
LogP4.38
Rot. Bonds3

About 4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-sulfanylbenzamide

4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-sulfanylbenzamide (PubChem CID 107030591) has the molecular formula C12H9BrClNOS2 and a molecular weight of 362.70 g/mol. Its IUPAC name is 4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-sulfanylbenzamide
PubChem CID107030591
Molecular FormulaC12H9BrClNOS2
Molecular Weight362.70 g/mol
Exact Mass360.90
IUPAC Name4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-sulfanylbenzamide
SMILESO=C(NCc1ccc(Cl)s1)c1ccc(Br)cc1S
InChIInChI=1S/C12H9BrClNOS2/c13-7-1-3-9(10(17)5-7)12(16)15-6-8-2-4-11(14)18-8/h1-5,17H,6H2,(H,15,16)
InChIKeyZBCKJIXZWPKYLE-UHFFFAOYSA-N
XLogP4.38
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.70
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-N-[(5-chlorothiophen-2-yl)methyl]benzamide
CID 114023582
2,4-dibromo-N-[2-(5-chlorothiophen-2-yl)ethyl]benzamide
CID 103882523
N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxybenzamide
CID 114344423
5-bromo-N-[(5-chlorothiophen-2-yl)methyl]pyridine-2-carboxamide
CID 62998517
4-bromo-2-sulfanyl-N-(thiophen-3-ylmethyl)benzamide
CID 107029559
3-bromo-N-[(5-chlorothiophen-2-yl)methyl]pyridine-2-carboxamide
CID 107519034
4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-sulfanylbenzamide
CID 106377769
4-bromo-N-[(3-fluorophenyl)methyl]-2-sulfanylbenzamide
CID 107022076
7-bromo-N-[(5-chlorothiophen-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 46460415
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-sulfanylbenzamide
CID 107028820
N-[(5-bromothiophen-2-yl)methyl]-5-chlorothiophene-2-carboxamide
CID 32775594
5-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-methylbenzamide
CID 65307761

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-sulfanylbenzamide (CID 107030591) is 4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-sulfanylbenzamide is O=C(NCc1ccc(Cl)s1)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-sulfanylbenzamide?
The InChIKey is ZBCKJIXZWPKYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNOS2/c13-7-1-3-9(10(17)5-7)12(16)15-6-8-2-4-11(14)18-8/h1-5,17H,6H2,(H,15,16).
What are the key properties of 4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-sulfanylbenzamide?
4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-sulfanylbenzamide has a molecular weight of 362.70 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-sulfanylbenzamide is sourced from PubChem (CID 107030591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).