N-[3-naphthalen-2-yl-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]furan-2-carboxamide

C27H21N3O3S — CID 159839308

IUPACN-[3-naphthalen-2-yl-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]furan-2-carboxamide
SMILESCC(=O)CSC1=NN=C(c2cc(NC(=O)c3ccco3)cc(-c3ccc4ccccc4c3)c2)C1
InChIInChI=1S/C27H21N3O3S/c1-17(31)16-34-26-15-24(29-30-26)22-12-21(20-9-8-18-5-2-3-6-19(18)11-20)13-23(14-22)28-27(32)25-7-4-10-33-25/h2-14H,15-16H2,1H3,(H,28,32)
InChIKeyOJSNAAGUKIIQGY-UHFFFAOYSA-N
MW467.55 g/mol
LogP6.18
Rot. Bonds6

About N-[3-naphthalen-2-yl-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]furan-2-carboxamide

N-[3-naphthalen-2-yl-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]furan-2-carboxamide (PubChem CID 159839308) has the molecular formula C27H21N3O3S and a molecular weight of 467.55 g/mol. Its IUPAC name is N-[3-naphthalen-2-yl-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-naphthalen-2-yl-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]furan-2-carboxamide
PubChem CID159839308
Molecular FormulaC27H21N3O3S
Molecular Weight467.55 g/mol
Exact Mass467.13
IUPAC NameN-[3-naphthalen-2-yl-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]furan-2-carboxamide
SMILESCC(=O)CSC1=NN=C(c2cc(NC(=O)c3ccco3)cc(-c3ccc4ccccc4c3)c2)C1
InChIInChI=1S/C27H21N3O3S/c1-17(31)16-34-26-15-24(29-30-26)22-12-21(20-9-8-18-5-2-3-6-19(18)11-20)13-23(14-22)28-27(32)25-7-4-10-33-25/h2-14H,15-16H2,1H3,(H,28,32)
InChIKeyOJSNAAGUKIIQGY-UHFFFAOYSA-N
XLogP6.18
TPSA84.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[3-(furan-2-carbonylamino)-5-naphthalen-2-ylphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118478257
2-[[5-(5-naphthalen-2-ylthiophen-2-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid
CID 162162437
N-(3,5-dimethylphenyl)-2-[[5-(4-ethylphenyl)-4H-pyrazol-3-yl]sulfanyl]acetamide
CID 58418002
N-[[4-methyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 5009374
N-[4-[(2-phenylsulfanylacetyl)amino]phenyl]furan-2-carboxamide
CID 1093493
N-[3-[(2-phenylsulfanylacetyl)amino]phenyl]furan-2-carboxamide
CID 1093492
N-[3-[(naphthalen-2-ylcarbamoylamino)methyl]phenyl]furan-2-carboxamide
CID 78871658
N-[3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]furan-2-carboxamide
CID 19318751
N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide
CID 18899904
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
N-[(E)-1-naphthalen-2-ylethylideneamino]furan-2-carboxamide
CID 7460942
N-[3-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]furan-2-carboxamide
CID 1491636

Frequently Asked Questions

What is the IUPAC name of N-[3-naphthalen-2-yl-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-naphthalen-2-yl-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]furan-2-carboxamide (CID 159839308) is N-[3-naphthalen-2-yl-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-naphthalen-2-yl-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-naphthalen-2-yl-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]furan-2-carboxamide is CC(=O)CSC1=NN=C(c2cc(NC(=O)c3ccco3)cc(-c3ccc4ccccc4c3)c2)C1.
What is the InChIKey of N-[3-naphthalen-2-yl-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]furan-2-carboxamide?
The InChIKey is OJSNAAGUKIIQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O3S/c1-17(31)16-34-26-15-24(29-30-26)22-12-21(20-9-8-18-5-2-3-6-19(18)11-20)13-23(14-22)28-27(32)25-7-4-10-33-25/h2-14H,15-16H2,1H3,(H,28,32).
What are the key properties of N-[3-naphthalen-2-yl-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]furan-2-carboxamide?
N-[3-naphthalen-2-yl-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]furan-2-carboxamide has a molecular weight of 467.55 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-naphthalen-2-yl-5-[5-(2-oxopropylsulfanyl)-4H-pyrazol-3-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 159839308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).