5-acetyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide

C14H14BrNO2S3 — CID 30874958

IUPAC5-acetyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide
SMILESCC(=O)c1ccc(C(=O)NCCSCc2ccc(Br)s2)s1
InChIInChI=1S/C14H14BrNO2S3/c1-9(17)11-3-4-12(21-11)14(18)16-6-7-19-8-10-2-5-13(15)20-10/h2-5H,6-8H2,1H3,(H,16,18)
InChIKeyFCMDNCVIICTMGG-UHFFFAOYSA-N
MW404.38 g/mol
LogP4.44
Rot. Bonds7

About 5-acetyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide

5-acetyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide (PubChem CID 30874958) has the molecular formula C14H14BrNO2S3 and a molecular weight of 404.38 g/mol. Its IUPAC name is 5-acetyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-acetyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide
PubChem CID30874958
Molecular FormulaC14H14BrNO2S3
Molecular Weight404.38 g/mol
Exact Mass402.94
IUPAC Name5-acetyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide
SMILESCC(=O)c1ccc(C(=O)NCCSCc2ccc(Br)s2)s1
InChIInChI=1S/C14H14BrNO2S3/c1-9(17)11-3-4-12(21-11)14(18)16-6-7-19-8-10-2-5-13(15)20-10/h2-5H,6-8H2,1H3,(H,16,18)
InChIKeyFCMDNCVIICTMGG-UHFFFAOYSA-N
XLogP4.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-2-(4-methoxyphenyl)acetamide
CID 8757204
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-methoxybenzamide
CID 8757202
3-(2-amino-2-oxoethyl)sulfanyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]propanamide
CID 30874917
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-cyanobenzamide
CID 8757221
5-methyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]thiophene-2-carboxamide
CID 46516732
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 18278621
5-bromo-N-[2-(ethylamino)ethyl]thiophene-2-carboxamide;hydrochloride
CID 119508438
5-bromo-N-(3-methylsulfinylbutyl)thiophene-2-carboxamide
CID 115729394
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 37408563
5-bromo-N-[(E)-pent-3-enyl]thiophene-2-carboxamide
CID 115627914
N-[(5-bromothiophen-2-yl)methyl]-5-chlorothiophene-2-carboxamide
CID 32775594
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 24548887

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-acetyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide (CID 30874958) is 5-acetyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-acetyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-acetyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide is CC(=O)c1ccc(C(=O)NCCSCc2ccc(Br)s2)s1.
What is the InChIKey of 5-acetyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide?
The InChIKey is FCMDNCVIICTMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S3/c1-9(17)11-3-4-12(21-11)14(18)16-6-7-19-8-10-2-5-13(15)20-10/h2-5H,6-8H2,1H3,(H,16,18).
What are the key properties of 5-acetyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide?
5-acetyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide has a molecular weight of 404.38 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 30874958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).