N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]isoquinoline-1-carboxamide

C27H22N4O2S — CID 57057579

IUPACN-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]isoquinoline-1-carboxamide
SMILESO=C(Nc1ccc(NC(=S)NCCc2cc3ccccc3o2)cc1)c1nccc2ccccc12
InChIInChI=1S/C27H22N4O2S/c32-26(25-23-7-3-1-5-18(23)13-15-28-25)30-20-9-11-21(12-10-20)31-27(34)29-16-14-22-17-19-6-2-4-8-24(19)33-22/h1-13,15,17H,14,16H2,(H,30,32)(H2,29,31,34)
InChIKeyALZZJFKUFMLQCV-UHFFFAOYSA-N
MW466.57 g/mol
LogP5.76
Rot. Bonds6

About N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]isoquinoline-1-carboxamide

N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]isoquinoline-1-carboxamide (PubChem CID 57057579) has the molecular formula C27H22N4O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]isoquinoline-1-carboxamide
PubChem CID57057579
Molecular FormulaC27H22N4O2S
Molecular Weight466.57 g/mol
Exact Mass466.15
IUPAC NameN-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]isoquinoline-1-carboxamide
SMILESO=C(Nc1ccc(NC(=S)NCCc2cc3ccccc3o2)cc1)c1nccc2ccccc12
InChIInChI=1S/C27H22N4O2S/c32-26(25-23-7-3-1-5-18(23)13-15-28-25)30-20-9-11-21(12-10-20)31-27(34)29-16-14-22-17-19-6-2-4-8-24(19)33-22/h1-13,15,17H,14,16H2,(H,30,32)(H2,29,31,34)
InChIKeyALZZJFKUFMLQCV-UHFFFAOYSA-N
XLogP5.76
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955718
tert-butyl N-[4-(1-benzofuran-2-carbonylamino)phenyl]carbamate;tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate
CID 159951534
N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 17109692
N-[2-(4-fluorophenyl)ethyl]isoquinoline-1-carboxamide
CID 52786806
N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]isoquinoline-1-carboxamide
CID 51128129
N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016545
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880
tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate
CID 54197317
N-[2-(1-benzofuran-2-yl)ethyl]-3-(imidazol-1-ylmethyl)benzamide
CID 122134954
N-[2-(1-benzofuran-2-yl)ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 86813146
3-[4-[[3-(1-benzofuran-2-yl)propanoylamino]methyl]phenyl]propanoic acid
CID 167847200
N-[2-(1-benzofuran-2-yl)ethyl]-4-(methylamino)butanamide
CID 119799114

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]isoquinoline-1-carboxamide (CID 57057579) is N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]isoquinoline-1-carboxamide is O=C(Nc1ccc(NC(=S)NCCc2cc3ccccc3o2)cc1)c1nccc2ccccc12.
What is the InChIKey of N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]isoquinoline-1-carboxamide?
The InChIKey is ALZZJFKUFMLQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2S/c32-26(25-23-7-3-1-5-18(23)13-15-28-25)30-20-9-11-21(12-10-20)31-27(34)29-16-14-22-17-19-6-2-4-8-24(19)33-22/h1-13,15,17H,14,16H2,(H,30,32)(H2,29,31,34).
What are the key properties of N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]isoquinoline-1-carboxamide?
N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]isoquinoline-1-carboxamide has a molecular weight of 466.57 g/mol, XLogP of 5.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 57057579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).