N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-methoxybenzamide

C15H16BrNO2S2 — CID 8757202

IUPACN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCSCc2ccc(Br)s2)c1
InChIInChI=1S/C15H16BrNO2S2/c1-19-12-4-2-3-11(9-12)15(18)17-7-8-20-10-13-5-6-14(16)21-13/h2-6,9H,7-8,10H2,1H3,(H,17,18)
InChIKeyYKHVIMYSVFHRJS-UHFFFAOYSA-N
MW386.34 g/mol
LogP4.18
Rot. Bonds7

About N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-methoxybenzamide

N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-methoxybenzamide (PubChem CID 8757202) has the molecular formula C15H16BrNO2S2 and a molecular weight of 386.34 g/mol. Its IUPAC name is N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-methoxybenzamide
PubChem CID8757202
Molecular FormulaC15H16BrNO2S2
Molecular Weight386.34 g/mol
Exact Mass384.98
IUPAC NameN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCSCc2ccc(Br)s2)c1
InChIInChI=1S/C15H16BrNO2S2/c1-19-12-4-2-3-11(9-12)15(18)17-7-8-20-10-13-5-6-14(16)21-13/h2-6,9H,7-8,10H2,1H3,(H,17,18)
InChIKeyYKHVIMYSVFHRJS-UHFFFAOYSA-N
XLogP4.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-cyanobenzamide
CID 8757221
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 8757204
3-methoxy-N-[3-[(3-methoxybenzoyl)amino]propyl]benzamide
CID 2167030
N-(2-tert-butylsulfanylethyl)-3-methoxybenzamide
CID 71879808
3-methoxy-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111897267
N-(6-bromohexyl)-3-methoxybenzamide
CID 114008510
3-methoxy-N-[2-[[4-(3-methoxyphenyl)benzoyl]amino]ethyl]benzamide
CID 134802561
N-[2-[(3-methoxybenzoyl)amino]ethyl]-3,4-dimethylbenzamide
CID 108539237
3-methoxy-N-tridecylbenzamide
CID 139819898
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide
CID 113228249
3-methoxy-N-[2-[(2-phenylacetyl)amino]ethyl]benzamide
CID 40718391
N-[2-(methanesulfonamido)ethyl]-3-methoxybenzamide
CID 40718415

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-methoxybenzamide?
The IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-methoxybenzamide (CID 8757202) is N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-methoxybenzamide is COc1cccc(C(=O)NCCSCc2ccc(Br)s2)c1.
What is the InChIKey of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-methoxybenzamide?
The InChIKey is YKHVIMYSVFHRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S2/c1-19-12-4-2-3-11(9-12)15(18)17-7-8-20-10-13-5-6-14(16)21-13/h2-6,9H,7-8,10H2,1H3,(H,17,18).
What are the key properties of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-methoxybenzamide?
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-methoxybenzamide has a molecular weight of 386.34 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 8757202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).