2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid

C26H25ClN2O4S2 — CID 22922217

IUPAC2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
SMILESCC(SC(SCCC(=O)N(C)C)c1ccc2oc(-c3ccc4ccc(Cl)cc4n3)cc2c1)C(=O)O
InChIInChI=1S/C26H25ClN2O4S2/c1-15(25(31)32)35-26(34-11-10-24(30)29(2)3)17-6-9-22-18(12-17)13-23(33-22)20-8-5-16-4-7-19(27)14-21(16)28-20/h4-9,12-15,26H,10-11H2,1-3H3,(H,31,32)
InChIKeySMLHYPOWIYOSNM-UHFFFAOYSA-N
MW529.08 g/mol
LogP6.72
Rot. Bonds9

About 2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid

2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid (PubChem CID 22922217) has the molecular formula C26H25ClN2O4S2 and a molecular weight of 529.08 g/mol. Its IUPAC name is 2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
PubChem CID22922217
Molecular FormulaC26H25ClN2O4S2
Molecular Weight529.08 g/mol
Exact Mass528.09
IUPAC Name2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
SMILESCC(SC(SCCC(=O)N(C)C)c1ccc2oc(-c3ccc4ccc(Cl)cc4n3)cc2c1)C(=O)O
InChIInChI=1S/C26H25ClN2O4S2/c1-15(25(31)32)35-26(34-11-10-24(30)29(2)3)17-6-9-22-18(12-17)13-23(33-22)20-8-5-16-4-7-19(27)14-21(16)28-20/h4-9,12-15,26H,10-11H2,1-3H3,(H,31,32)
InChIKeySMLHYPOWIYOSNM-UHFFFAOYSA-N
XLogP6.72
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.08
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid (CID 22922217) is 2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid is CC(SC(SCCC(=O)N(C)C)c1ccc2oc(-c3ccc4ccc(Cl)cc4n3)cc2c1)C(=O)O.
What is the InChIKey of 2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid?
The InChIKey is SMLHYPOWIYOSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O4S2/c1-15(25(31)32)35-26(34-11-10-24(30)29(2)3)17-6-9-22-18(12-17)13-23(33-22)20-8-5-16-4-7-19(27)14-21(16)28-20/h4-9,12-15,26H,10-11H2,1-3H3,(H,31,32).
What are the key properties of 2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid?
2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid has a molecular weight of 529.08 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid is sourced from PubChem (CID 22922217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).