4-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzenesulfonic acid

C20H16N2O4S2 — CID 50885603

IUPAC4-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzenesulfonic acid
SMILESN#Cc1c(N=Cc2ccc(-c3ccc(S(=O)(=O)O)cc3)o2)sc2c1CCCC2
InChIInChI=1S/C20H16N2O4S2/c21-11-17-16-3-1-2-4-19(16)27-20(17)22-12-14-7-10-18(26-14)13-5-8-15(9-6-13)28(23,24)25/h5-10,12H,1-4H2,(H,23,24,25)
InChIKeyHHNNMMXYJLTXPZ-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.76
Rot. Bonds4

About 4-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzenesulfonic acid

4-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzenesulfonic acid (PubChem CID 50885603) has the molecular formula C20H16N2O4S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzenesulfonic acid
PubChem CID50885603
Molecular FormulaC20H16N2O4S2
Molecular Weight412.49 g/mol
Exact Mass412.06
IUPAC Name4-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzenesulfonic acid
SMILESN#Cc1c(N=Cc2ccc(-c3ccc(S(=O)(=O)O)cc3)o2)sc2c1CCCC2
InChIInChI=1S/C20H16N2O4S2/c21-11-17-16-3-1-2-4-19(16)27-20(17)22-12-14-7-10-18(26-14)13-5-8-15(9-6-13)28(23,24)25/h5-10,12H,1-4H2,(H,23,24,25)
InChIKeyHHNNMMXYJLTXPZ-UHFFFAOYSA-N
XLogP4.76
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzenesulfonic acid?
The IUPAC name of 4-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzenesulfonic acid (CID 50885603) is 4-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzenesulfonic acid?
The canonical SMILES for 4-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzenesulfonic acid is N#Cc1c(N=Cc2ccc(-c3ccc(S(=O)(=O)O)cc3)o2)sc2c1CCCC2.
What is the InChIKey of 4-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzenesulfonic acid?
The InChIKey is HHNNMMXYJLTXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S2/c21-11-17-16-3-1-2-4-19(16)27-20(17)22-12-14-7-10-18(26-14)13-5-8-15(9-6-13)28(23,24)25/h5-10,12H,1-4H2,(H,23,24,25).
What are the key properties of 4-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzenesulfonic acid?
4-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzenesulfonic acid has a molecular weight of 412.49 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]furan-2-yl]benzenesulfonic acid is sourced from PubChem (CID 50885603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).