N-[4-[5-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide

C21H17N3O4S2 — CID 132815090

IUPACN-[4-[5-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(-c2ccc(C=Nc3sc4c(c3C#N)CCC4)o2)cc1
InChIInChI=1S/C21H17N3O4S2/c1-13(25)24-30(26,27)16-8-5-14(6-9-16)19-10-7-15(28-19)12-23-21-18(11-22)17-3-2-4-20(17)29-21/h5-10,12H,2-4H2,1H3,(H,24,25)
InChIKeyDHQWLVWAEGZTKR-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.94
Rot. Bonds5

About N-[4-[5-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide

N-[4-[5-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide (PubChem CID 132815090) has the molecular formula C21H17N3O4S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[4-[5-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-[5-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide
PubChem CID132815090
Molecular FormulaC21H17N3O4S2
Molecular Weight439.52 g/mol
Exact Mass439.07
IUPAC NameN-[4-[5-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(-c2ccc(C=Nc3sc4c(c3C#N)CCC4)o2)cc1
InChIInChI=1S/C21H17N3O4S2/c1-13(25)24-30(26,27)16-8-5-14(6-9-16)19-10-7-15(28-19)12-23-21-18(11-22)17-3-2-4-20(17)29-21/h5-10,12H,2-4H2,1H3,(H,24,25)
InChIKeyDHQWLVWAEGZTKR-UHFFFAOYSA-N
XLogP3.94
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzenesulfonic acid
CID 50885603
(6S)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126094379
cyclohexyl 3-[5-[(E)-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate
CID 50887817
methyl 4-[(E)-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]benzoate
CID 17387879
2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126214546
propan-2-yl 5-bromo-2-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzoate
CID 50885949
2-[(5-phenylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126097186
2-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21207156
ethyl (E)-3-[5-[4-(acetylsulfamoyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoate
CID 1273104
2-[(2-hydroxy-3-methylphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 3790591
2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 135538439
[4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]-2-methoxyphenyl] acetate
CID 23938959

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide?
The IUPAC name of N-[4-[5-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide (CID 132815090) is N-[4-[5-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-[5-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-[5-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc(-c2ccc(C=Nc3sc4c(c3C#N)CCC4)o2)cc1.
What is the InChIKey of N-[4-[5-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide?
The InChIKey is DHQWLVWAEGZTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S2/c1-13(25)24-30(26,27)16-8-5-14(6-9-16)19-10-7-15(28-19)12-23-21-18(11-22)17-3-2-4-20(17)29-21/h5-10,12H,2-4H2,1H3,(H,24,25).
What are the key properties of N-[4-[5-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide?
N-[4-[5-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide has a molecular weight of 439.52 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide is sourced from PubChem (CID 132815090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).