4,5-dibromo-N-[2-(2-chloroethyl)pentyl]thiophene-2-carboxamide

C12H16Br2ClNOS — CID 106117550

IUPAC4,5-dibromo-N-[2-(2-chloroethyl)pentyl]thiophene-2-carboxamide
SMILESCCCC(CCCl)CNC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H16Br2ClNOS/c1-2-3-8(4-5-15)7-16-12(17)10-6-9(13)11(14)18-10/h6,8H,2-5,7H2,1H3,(H,16,17)
InChIKeyNQBIXHNVCYVTTB-UHFFFAOYSA-N
MW417.59 g/mol
LogP5.05
Rot. Bonds7

About 4,5-dibromo-N-[2-(2-chloroethyl)pentyl]thiophene-2-carboxamide

4,5-dibromo-N-[2-(2-chloroethyl)pentyl]thiophene-2-carboxamide (PubChem CID 106117550) has the molecular formula C12H16Br2ClNOS and a molecular weight of 417.59 g/mol. Its IUPAC name is 4,5-dibromo-N-[2-(2-chloroethyl)pentyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[2-(2-chloroethyl)pentyl]thiophene-2-carboxamide
PubChem CID106117550
Molecular FormulaC12H16Br2ClNOS
Molecular Weight417.59 g/mol
Exact Mass414.90
IUPAC Name4,5-dibromo-N-[2-(2-chloroethyl)pentyl]thiophene-2-carboxamide
SMILESCCCC(CCCl)CNC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H16Br2ClNOS/c1-2-3-8(4-5-15)7-16-12(17)10-6-9(13)11(14)18-10/h6,8H,2-5,7H2,1H3,(H,16,17)
InChIKeyNQBIXHNVCYVTTB-UHFFFAOYSA-N
XLogP5.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[2-(2-chloroethyl)pentyl]thiophene-2-carboxamide
CID 106117523
3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pentanoic acid
CID 81064342
4,5-dibromo-N-[2-(dimethylamino)propyl]thiophene-2-carboxamide
CID 112726725
N-[2-(2-chloroethyl)pentyl]thiadiazole-5-carboxamide
CID 106117656
3-bromo-N-[2-(2-chloroethyl)pentyl]benzamide
CID 106117633
4-bromo-N-[2-(2-chloroethyl)pentyl]-2,6-difluorobenzamide
CID 106117750
4,5-dibromo-N-butylthiophene-2-carboxamide
CID 29203844
(2S)-3-[(4,5-dibromothiophene-2-carbonyl)amino]-2-hydroxypropanoic acid
CID 107833654
N-[2-(2-chloroethyl)pentyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 106117560
4-bromo-N-[2-(2-chloroethyl)pentyl]-2-fluorobenzamide
CID 114145710
4,5-dibromo-N-decylthiophene-2-carboxamide
CID 80536454
4,5-dibromo-N-(1-chloro-2-methylbutan-2-yl)thiophene-2-carboxamide
CID 114303626

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[2-(2-chloroethyl)pentyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[2-(2-chloroethyl)pentyl]thiophene-2-carboxamide (CID 106117550) is 4,5-dibromo-N-[2-(2-chloroethyl)pentyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[2-(2-chloroethyl)pentyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[2-(2-chloroethyl)pentyl]thiophene-2-carboxamide is CCCC(CCCl)CNC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-[2-(2-chloroethyl)pentyl]thiophene-2-carboxamide?
The InChIKey is NQBIXHNVCYVTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2ClNOS/c1-2-3-8(4-5-15)7-16-12(17)10-6-9(13)11(14)18-10/h6,8H,2-5,7H2,1H3,(H,16,17).
What are the key properties of 4,5-dibromo-N-[2-(2-chloroethyl)pentyl]thiophene-2-carboxamide?
4,5-dibromo-N-[2-(2-chloroethyl)pentyl]thiophene-2-carboxamide has a molecular weight of 417.59 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[2-(2-chloroethyl)pentyl]thiophene-2-carboxamide is sourced from PubChem (CID 106117550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).