N-[(4-bromothiophen-2-yl)methyl]-1-methoxyisoquinoline-3-carboxamide

C16H13BrN2O2S — CID 71885176

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-methoxyisoquinoline-3-carboxamide
SMILESCOc1nc(C(=O)NCc2cc(Br)cs2)cc2ccccc12
InChIInChI=1S/C16H13BrN2O2S/c1-21-16-13-5-3-2-4-10(13)6-14(19-16)15(20)18-8-12-7-11(17)9-22-12/h2-7,9H,8H2,1H3,(H,18,20)
InChIKeyMGCGQDXNJYXOET-UHFFFAOYSA-N
MW377.26 g/mol
LogP4.00
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-1-methoxyisoquinoline-3-carboxamide

N-[(4-bromothiophen-2-yl)methyl]-1-methoxyisoquinoline-3-carboxamide (PubChem CID 71885176) has the molecular formula C16H13BrN2O2S and a molecular weight of 377.26 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-methoxyisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-methoxyisoquinoline-3-carboxamide
PubChem CID71885176
Molecular FormulaC16H13BrN2O2S
Molecular Weight377.26 g/mol
Exact Mass375.99
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-methoxyisoquinoline-3-carboxamide
SMILESCOc1nc(C(=O)NCc2cc(Br)cs2)cc2ccccc12
InChIInChI=1S/C16H13BrN2O2S/c1-21-16-13-5-3-2-4-10(13)6-14(19-16)15(20)18-8-12-7-11(17)9-22-12/h2-7,9H,8H2,1H3,(H,18,20)
InChIKeyMGCGQDXNJYXOET-UHFFFAOYSA-N
XLogP4.00
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-2-(2-methoxyphenyl)acetamide
CID 47250123
N-[(4-bromothiophen-2-yl)methyl]thiadiazole-4-carboxamide
CID 47352361
1-methoxy-N-[2-(3-methylphenyl)ethyl]isoquinoline-3-carboxamide
CID 60611737
2-[(1-methoxyisoquinoline-3-carbonyl)amino]propanediamide
CID 56820586
N-[(4-bromothiophen-2-yl)methyl]-2-(1H-indol-3-yl)acetamide
CID 47250258
N-[(4-bromothiophen-2-yl)methyl]-2-methoxy-2-phenylacetamide
CID 60794285
N-[(4-bromothiophen-2-yl)methyl]-2-methylpyrazole-3-carboxamide
CID 62299080
N-[(4-bromothiophen-2-yl)methyl]-2,6-dihydroxybenzamide
CID 113254483
1-methoxy-N-(1-morpholin-4-ylpropan-2-yl)isoquinoline-3-carboxamide
CID 51095427
N-[(4-bromothiophen-2-yl)methyl]-2-(2-fluorophenyl)acetamide
CID 47250397
N-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylbenzamide
CID 112729651
N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-4-methoxybenzamide
CID 60794568

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-methoxyisoquinoline-3-carboxamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-methoxyisoquinoline-3-carboxamide (CID 71885176) is N-[(4-bromothiophen-2-yl)methyl]-1-methoxyisoquinoline-3-carboxamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-methoxyisoquinoline-3-carboxamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-methoxyisoquinoline-3-carboxamide is COc1nc(C(=O)NCc2cc(Br)cs2)cc2ccccc12.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-methoxyisoquinoline-3-carboxamide?
The InChIKey is MGCGQDXNJYXOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2S/c1-21-16-13-5-3-2-4-10(13)6-14(19-16)15(20)18-8-12-7-11(17)9-22-12/h2-7,9H,8H2,1H3,(H,18,20).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-methoxyisoquinoline-3-carboxamide?
N-[(4-bromothiophen-2-yl)methyl]-1-methoxyisoquinoline-3-carboxamide has a molecular weight of 377.26 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1-methoxyisoquinoline-3-carboxamide is sourced from PubChem (CID 71885176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).