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

C15H13BrN2OS2 — CID 8757221

IUPACN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)NCCSCc2ccc(Br)s2)c1
InChIInChI=1S/C15H13BrN2OS2/c16-14-5-4-13(21-14)10-20-7-6-18-15(19)12-3-1-2-11(8-12)9-17/h1-5,8H,6-7,10H2,(H,18,19)
InChIKeyVORWEBMGFUHNOT-UHFFFAOYSA-N
MW381.32 g/mol
LogP4.05
Rot. Bonds6

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

N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-cyanobenzamide (PubChem CID 8757221) has the molecular formula C15H13BrN2OS2 and a molecular weight of 381.32 g/mol. Its IUPAC name is N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-cyanobenzamide
PubChem CID8757221
Molecular FormulaC15H13BrN2OS2
Molecular Weight381.32 g/mol
Exact Mass379.97
IUPAC NameN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)NCCSCc2ccc(Br)s2)c1
InChIInChI=1S/C15H13BrN2OS2/c16-14-5-4-13(21-14)10-20-7-6-18-15(19)12-3-1-2-11(8-12)9-17/h1-5,8H,6-7,10H2,(H,18,19)
InChIKeyVORWEBMGFUHNOT-UHFFFAOYSA-N
XLogP4.05
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 54.05
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-methoxybenzamide
CID 8757202
N-[2-(5-bromothiophen-2-yl)ethyl]-3-(3-hydroxyprop-1-ynyl)benzamide
CID 106042063
N-[2-(carbamoylamino)ethyl]-3-cyanobenzamide
CID 78993904
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
5-acetyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide
CID 30874958
3-cyano-N-(3-oxopropyl)benzamide
CID 166591775
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 37408563
N-(5-bromo-4-methylpentyl)-3-cyanobenzamide
CID 106157456
3-cyano-N-(4-cyanobutyl)benzamide
CID 63284789
N-(4-amino-4-oxobutyl)-3-cyanobenzamide
CID 47189124
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide
CID 113228249
4-cyano-N-[2-(3-cyanophenyl)sulfanylethyl]benzamide
CID 68830375

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-cyanobenzamide?
The IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-cyanobenzamide (CID 8757221) is N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-cyanobenzamide.
What is the SMILES notation for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-cyanobenzamide?
The canonical SMILES for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-cyanobenzamide is N#Cc1cccc(C(=O)NCCSCc2ccc(Br)s2)c1.
What is the InChIKey of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-cyanobenzamide?
The InChIKey is VORWEBMGFUHNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2OS2/c16-14-5-4-13(21-14)10-20-7-6-18-15(19)12-3-1-2-11(8-12)9-17/h1-5,8H,6-7,10H2,(H,18,19).
What are the key properties of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-cyanobenzamide?
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-cyanobenzamide has a molecular weight of 381.32 g/mol, XLogP of 4.05, 6 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-cyanobenzamide is sourced from PubChem (CID 8757221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).