4,5-dibromo-N-isoquinolin-5-ylthiophene-2-carboxamide

C14H8Br2N2OS — CID 29371541

IUPAC4,5-dibromo-N-isoquinolin-5-ylthiophene-2-carboxamide
SMILESO=C(Nc1cccc2cnccc12)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H8Br2N2OS/c15-10-6-12(20-13(10)16)14(19)18-11-3-1-2-8-7-17-5-4-9(8)11/h1-7H,(H,18,19)
InChIKeyCSJUCENTWFNGKU-UHFFFAOYSA-N
MW412.11 g/mol
LogP5.07
Rot. Bonds2

About 4,5-dibromo-N-isoquinolin-5-ylthiophene-2-carboxamide

4,5-dibromo-N-isoquinolin-5-ylthiophene-2-carboxamide (PubChem CID 29371541) has the molecular formula C14H8Br2N2OS and a molecular weight of 412.11 g/mol. Its IUPAC name is 4,5-dibromo-N-isoquinolin-5-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-isoquinolin-5-ylthiophene-2-carboxamide
PubChem CID29371541
Molecular FormulaC14H8Br2N2OS
Molecular Weight412.11 g/mol
Exact Mass409.87
IUPAC Name4,5-dibromo-N-isoquinolin-5-ylthiophene-2-carboxamide
SMILESO=C(Nc1cccc2cnccc12)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H8Br2N2OS/c15-10-6-12(20-13(10)16)14(19)18-11-3-1-2-8-7-17-5-4-9(8)11/h1-7H,(H,18,19)
InChIKeyCSJUCENTWFNGKU-UHFFFAOYSA-N
XLogP5.07
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.11
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dibromo-N-(4-methyl-3-pyridinyl)thiophene-2-carboxamide
CID 78941963
2-amino-5-bromo-N-isoquinolin-5-ylpyridine-3-carboxamide
CID 62159599
4,5-dibromo-N-(6-bromo-2-pyridinyl)thiophene-2-carboxamide
CID 78971768
5-bromo-4-methyl-N-(4-methyl-3-pyridinyl)thiophene-2-carboxamide
CID 79941495
4,5-dibromo-N-(2-tert-butylphenyl)thiophene-2-carboxamide
CID 78906422
1-benzyl-N-isoquinolin-5-yl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 8763036
N-isoquinolin-5-yl-2-methylbenzamide
CID 110483002
N-isoquinolin-5-yl-3,5-dimethoxybenzamide
CID 8763148
2-amino-N-isoquinolin-5-yl-2-methylpropanamide
CID 61264999
2-[(4,5-dibromothiophene-2-carbonyl)amino]-6-fluorobenzoic acid
CID 43442741
N-isoquinolin-5-yl-4-methylthiadiazole-5-carboxamide
CID 7576784
4-tert-butyl-2-chloro-N-isoquinolin-5-ylbenzamide
CID 70931135

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-isoquinolin-5-ylthiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-isoquinolin-5-ylthiophene-2-carboxamide (CID 29371541) is 4,5-dibromo-N-isoquinolin-5-ylthiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-isoquinolin-5-ylthiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-isoquinolin-5-ylthiophene-2-carboxamide is O=C(Nc1cccc2cnccc12)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-isoquinolin-5-ylthiophene-2-carboxamide?
The InChIKey is CSJUCENTWFNGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br2N2OS/c15-10-6-12(20-13(10)16)14(19)18-11-3-1-2-8-7-17-5-4-9(8)11/h1-7H,(H,18,19).
What are the key properties of 4,5-dibromo-N-isoquinolin-5-ylthiophene-2-carboxamide?
4,5-dibromo-N-isoquinolin-5-ylthiophene-2-carboxamide has a molecular weight of 412.11 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-isoquinolin-5-ylthiophene-2-carboxamide is sourced from PubChem (CID 29371541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).