4,5-dibromo-N-(3-chloro-4-propoxyphenyl)thiophene-2-carboxamide

C14H12Br2ClNO2S — CID 80534123

IUPAC4,5-dibromo-N-(3-chloro-4-propoxyphenyl)thiophene-2-carboxamide
SMILESCCCOc1ccc(NC(=O)c2cc(Br)c(Br)s2)cc1Cl
InChIInChI=1S/C14H12Br2ClNO2S/c1-2-5-20-11-4-3-8(6-10(11)17)18-14(19)12-7-9(15)13(16)21-12/h3-4,6-7H,2,5H2,1H3,(H,18,19)
InChIKeyXGYCPTXFSSJOCQ-UHFFFAOYSA-N
MW453.58 g/mol
LogP5.97
Rot. Bonds5

About 4,5-dibromo-N-(3-chloro-4-propoxyphenyl)thiophene-2-carboxamide

4,5-dibromo-N-(3-chloro-4-propoxyphenyl)thiophene-2-carboxamide (PubChem CID 80534123) has the molecular formula C14H12Br2ClNO2S and a molecular weight of 453.58 g/mol. Its IUPAC name is 4,5-dibromo-N-(3-chloro-4-propoxyphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-(3-chloro-4-propoxyphenyl)thiophene-2-carboxamide
PubChem CID80534123
Molecular FormulaC14H12Br2ClNO2S
Molecular Weight453.58 g/mol
Exact Mass450.86
IUPAC Name4,5-dibromo-N-(3-chloro-4-propoxyphenyl)thiophene-2-carboxamide
SMILESCCCOc1ccc(NC(=O)c2cc(Br)c(Br)s2)cc1Cl
InChIInChI=1S/C14H12Br2ClNO2S/c1-2-5-20-11-4-3-8(6-10(11)17)18-14(19)12-7-9(15)13(16)21-12/h3-4,6-7H,2,5H2,1H3,(H,18,19)
InChIKeyXGYCPTXFSSJOCQ-UHFFFAOYSA-N
XLogP5.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dibromo-N-(4-methyl-2-propoxyphenyl)thiophene-2-carboxamide
CID 80534122
4,5-dibromo-N-[3-(chloromethyl)-4-ethoxyphenyl]thiophene-2-carboxamide
CID 114302887
4,5-dibromo-N-(3-bromo-4-methoxyphenyl)thiophene-2-carboxamide
CID 80536511
3-bromo-N-(3-chloro-4-propoxyphenyl)pyridine-2-carboxamide
CID 107518009
N-(3-chloro-4-propoxyphenyl)benzamide
CID 47311781
3-bromo-N-(3,4-dichlorophenyl)-4-propoxybenzamide
CID 17342688
4-bromo-N-(3-chloro-4-propoxyphenyl)-1H-pyrrole-2-carboxamide
CID 47267908
2-amino-N-(3-chloro-4-propoxyphenyl)-2-methylpropanamide
CID 61266597
6-chloro-N-(3-chloro-4-propoxyphenyl)pyridine-2-carboxamide
CID 62234356
2-bromo-N-(3-chloro-4-propoxyphenyl)butanamide
CID 62854145
4,5-dibromo-N-(3-chloro-4-nitrophenyl)thiophene-2-carboxamide
CID 78924091
5-acetyl-N-(3,4-dipropoxyphenyl)thiophene-2-carboxamide
CID 9088020

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-(3-chloro-4-propoxyphenyl)thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-(3-chloro-4-propoxyphenyl)thiophene-2-carboxamide (CID 80534123) is 4,5-dibromo-N-(3-chloro-4-propoxyphenyl)thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-(3-chloro-4-propoxyphenyl)thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-(3-chloro-4-propoxyphenyl)thiophene-2-carboxamide is CCCOc1ccc(NC(=O)c2cc(Br)c(Br)s2)cc1Cl.
What is the InChIKey of 4,5-dibromo-N-(3-chloro-4-propoxyphenyl)thiophene-2-carboxamide?
The InChIKey is XGYCPTXFSSJOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2ClNO2S/c1-2-5-20-11-4-3-8(6-10(11)17)18-14(19)12-7-9(15)13(16)21-12/h3-4,6-7H,2,5H2,1H3,(H,18,19).
What are the key properties of 4,5-dibromo-N-(3-chloro-4-propoxyphenyl)thiophene-2-carboxamide?
4,5-dibromo-N-(3-chloro-4-propoxyphenyl)thiophene-2-carboxamide has a molecular weight of 453.58 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-(3-chloro-4-propoxyphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 80534123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).