N-isoquinolin-6-yl-2-[4-(thiophene-2-carbonyl)phenyl]cyclopropane-1-carboxamide

C24H18N2O2S — CID 135199989

IUPACN-isoquinolin-6-yl-2-[4-(thiophene-2-carbonyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(c1ccc(C2CC2C(=O)Nc2ccc3cnccc3c2)cc1)c1cccs1
InChIInChI=1S/C24H18N2O2S/c27-23(22-2-1-11-29-22)16-5-3-15(4-6-16)20-13-21(20)24(28)26-19-8-7-18-14-25-10-9-17(18)12-19/h1-12,14,20-21H,13H2,(H,26,28)
InChIKeyGEZACHKSJNGICC-UHFFFAOYSA-N
MW398.49 g/mol
LogP5.27
Rot. Bonds5

About N-isoquinolin-6-yl-2-[4-(thiophene-2-carbonyl)phenyl]cyclopropane-1-carboxamide

N-isoquinolin-6-yl-2-[4-(thiophene-2-carbonyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 135199989) has the molecular formula C24H18N2O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-isoquinolin-6-yl-2-[4-(thiophene-2-carbonyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-isoquinolin-6-yl-2-[4-(thiophene-2-carbonyl)phenyl]cyclopropane-1-carboxamide
PubChem CID135199989
Molecular FormulaC24H18N2O2S
Molecular Weight398.49 g/mol
Exact Mass398.11
IUPAC NameN-isoquinolin-6-yl-2-[4-(thiophene-2-carbonyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(c1ccc(C2CC2C(=O)Nc2ccc3cnccc3c2)cc1)c1cccs1
InChIInChI=1S/C24H18N2O2S/c27-23(22-2-1-11-29-22)16-5-3-15(4-6-16)20-13-21(20)24(28)26-19-8-7-18-14-25-10-9-17(18)12-19/h1-12,14,20-21H,13H2,(H,26,28)
InChIKeyGEZACHKSJNGICC-UHFFFAOYSA-N
XLogP5.27
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-isoquinolin-6-yl-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 135200030
4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid
CID 135349582
sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide
CID 159567121
4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide
CID 142446993
4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide
CID 155370478
N-isoquinolin-6-yl-2-[4-(methoxymethyl)phenyl]cyclopropane-1-carboxamide
CID 146436490
trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 135374939
N-(2-ethylpentyl)-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzamide
CID 155370547
4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 142446879
[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl] morpholine-4-carboxylate
CID 142446837
benzyl 3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate
CID 140944098
(1R)-N-(1,2-benzothiazol-6-yl)-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 139505454

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-6-yl-2-[4-(thiophene-2-carbonyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-isoquinolin-6-yl-2-[4-(thiophene-2-carbonyl)phenyl]cyclopropane-1-carboxamide (CID 135199989) is N-isoquinolin-6-yl-2-[4-(thiophene-2-carbonyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-isoquinolin-6-yl-2-[4-(thiophene-2-carbonyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-isoquinolin-6-yl-2-[4-(thiophene-2-carbonyl)phenyl]cyclopropane-1-carboxamide is O=C(c1ccc(C2CC2C(=O)Nc2ccc3cnccc3c2)cc1)c1cccs1.
What is the InChIKey of N-isoquinolin-6-yl-2-[4-(thiophene-2-carbonyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is GEZACHKSJNGICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O2S/c27-23(22-2-1-11-29-22)16-5-3-15(4-6-16)20-13-21(20)24(28)26-19-8-7-18-14-25-10-9-17(18)12-19/h1-12,14,20-21H,13H2,(H,26,28).
What are the key properties of N-isoquinolin-6-yl-2-[4-(thiophene-2-carbonyl)phenyl]cyclopropane-1-carboxamide?
N-isoquinolin-6-yl-2-[4-(thiophene-2-carbonyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-6-yl-2-[4-(thiophene-2-carbonyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 135199989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).