N-isoquinolin-3-yl-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide

C20H15N3OS2 — CID 23093875

IUPACN-isoquinolin-3-yl-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide
SMILESO=C(Nc1cc2ccccc2cn1)c1ccc(SCc2ccncc2)s1
InChIInChI=1S/C20H15N3OS2/c24-20(23-18-11-15-3-1-2-4-16(15)12-22-18)17-5-6-19(26-17)25-13-14-7-9-21-10-8-14/h1-12H,13H2,(H,22,23,24)
InChIKeyVAAZHOIZIINBKG-UHFFFAOYSA-N
MW377.49 g/mol
LogP5.24
Rot. Bonds5

About N-isoquinolin-3-yl-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide

N-isoquinolin-3-yl-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide (PubChem CID 23093875) has the molecular formula C20H15N3OS2 and a molecular weight of 377.49 g/mol. Its IUPAC name is N-isoquinolin-3-yl-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-isoquinolin-3-yl-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide
PubChem CID23093875
Molecular FormulaC20H15N3OS2
Molecular Weight377.49 g/mol
Exact Mass377.07
IUPAC NameN-isoquinolin-3-yl-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide
SMILESO=C(Nc1cc2ccccc2cn1)c1ccc(SCc2ccncc2)s1
InChIInChI=1S/C20H15N3OS2/c24-20(23-18-11-15-3-1-2-4-16(15)12-22-18)17-5-6-19(26-17)25-13-14-7-9-21-10-8-14/h1-12H,13H2,(H,22,23,24)
InChIKeyVAAZHOIZIINBKG-UHFFFAOYSA-N
XLogP5.24
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-isoquinolin-3-yl-2-(pyridin-4-ylmethylsulfanyl)benzamide
CID 10090622
N-(4-tert-butylphenyl)-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide
CID 23093806
N-isoquinolin-3-yl-3-(pyridin-4-ylmethylamino)pyridine-2-carboxamide
CID 67044182
3-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-isoquinolin-3-ylthiophene-2-carboxamide
CID 23150924
2-chloro-N-isoquinolin-3-ylbenzamide
CID 5237288
2-[(2-amino-4-pyridinyl)methylamino]-N-isoquinolin-3-ylbenzamide
CID 58763653
N-isoquinolin-3-yl-2-[(3-thiophen-3-yl-4-pyridinyl)methylamino]benzamide
CID 12020681
2-(pyridin-4-ylmethylsulfanyl)-N-quinolin-6-ylbenzamide
CID 23093954
N-isoquinolin-3-yl-2-[(2-methylsulfinylpyrimidin-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 67160869
5-chloro-N-[4-(2-hydroxyethylsulfanylmethyl)-2-pyridinyl]thiophene-2-carboxamide
CID 122150083
N-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]-1-benzothiophene-2-carboxamide
CID 47091413
N-isoquinolin-3-ylhydroxylamine
CID 119089500

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-3-yl-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide?
The IUPAC name of N-isoquinolin-3-yl-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide (CID 23093875) is N-isoquinolin-3-yl-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide.
What is the SMILES notation for N-isoquinolin-3-yl-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide?
The canonical SMILES for N-isoquinolin-3-yl-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide is O=C(Nc1cc2ccccc2cn1)c1ccc(SCc2ccncc2)s1.
What is the InChIKey of N-isoquinolin-3-yl-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide?
The InChIKey is VAAZHOIZIINBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3OS2/c24-20(23-18-11-15-3-1-2-4-16(15)12-22-18)17-5-6-19(26-17)25-13-14-7-9-21-10-8-14/h1-12H,13H2,(H,22,23,24).
What are the key properties of N-isoquinolin-3-yl-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide?
N-isoquinolin-3-yl-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-3-yl-5-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide is sourced from PubChem (CID 23093875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).