N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2,5-dimethylbenzamide

C16H18BrNOS2 — CID 8757207

IUPACN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2,5-dimethylbenzamide
SMILESCc1ccc(C)c(C(=O)NCCSCc2ccc(Br)s2)c1
InChIInChI=1S/C16H18BrNOS2/c1-11-3-4-12(2)14(9-11)16(19)18-7-8-20-10-13-5-6-15(17)21-13/h3-6,9H,7-8,10H2,1-2H3,(H,18,19)
InChIKeyVCDCJIIGTZDFMK-UHFFFAOYSA-N
MW384.36 g/mol
LogP4.79
Rot. Bonds6

About N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2,5-dimethylbenzamide

N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2,5-dimethylbenzamide (PubChem CID 8757207) has the molecular formula C16H18BrNOS2 and a molecular weight of 384.36 g/mol. Its IUPAC name is N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2,5-dimethylbenzamide
PubChem CID8757207
Molecular FormulaC16H18BrNOS2
Molecular Weight384.36 g/mol
Exact Mass383.00
IUPAC NameN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2,5-dimethylbenzamide
SMILESCc1ccc(C)c(C(=O)NCCSCc2ccc(Br)s2)c1
InChIInChI=1S/C16H18BrNOS2/c1-11-3-4-12(2)14(9-11)16(19)18-7-8-20-10-13-5-6-15(17)21-13/h3-6,9H,7-8,10H2,1-2H3,(H,18,19)
InChIKeyVCDCJIIGTZDFMK-UHFFFAOYSA-N
XLogP4.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2,5-dimethylbenzamide?
The IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2,5-dimethylbenzamide (CID 8757207) is N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2,5-dimethylbenzamide.
What is the SMILES notation for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2,5-dimethylbenzamide?
The canonical SMILES for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2,5-dimethylbenzamide is Cc1ccc(C)c(C(=O)NCCSCc2ccc(Br)s2)c1.
What is the InChIKey of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2,5-dimethylbenzamide?
The InChIKey is VCDCJIIGTZDFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNOS2/c1-11-3-4-12(2)14(9-11)16(19)18-7-8-20-10-13-5-6-15(17)21-13/h3-6,9H,7-8,10H2,1-2H3,(H,18,19).
What are the key properties of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2,5-dimethylbenzamide?
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2,5-dimethylbenzamide has a molecular weight of 384.36 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2,5-dimethylbenzamide is sourced from PubChem (CID 8757207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).