4-[[5-(2-fluoropropylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid;pyridine-3-thiol

C24H25FN2O3S2 — CID 143326113

IUPAC4-[[5-(2-fluoropropylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid;pyridine-3-thiol
SMILESCC(F)CNc1cc2c(cc1OCc1ccc(C(=O)O)cc1)SCC2.Sc1cccnc1
InChIInChI=1S/C19H20FNO3S.C5H5NS/c1-12(20)10-21-16-8-15-6-7-25-18(15)9-17(16)24-11-13-2-4-14(5-3-13)19(22)23;7-5-2-1-3-6-4-5/h2-5,8-9,12,21H,6-7,10-11H2,1H3,(H,22,23);1-4,7H
InChIKeyIWVHHJQDWABPEN-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.75
Rot. Bonds7

About 4-[[5-(2-fluoropropylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid;pyridine-3-thiol

4-[[5-(2-fluoropropylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid;pyridine-3-thiol (PubChem CID 143326113) has the molecular formula C24H25FN2O3S2 and a molecular weight of 472.61 g/mol. Its IUPAC name is 4-[[5-(2-fluoropropylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid;pyridine-3-thiol.

Molecular Properties

Compound Name4-[[5-(2-fluoropropylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid;pyridine-3-thiol
PubChem CID143326113
Molecular FormulaC24H25FN2O3S2
Molecular Weight472.61 g/mol
Exact Mass472.13
IUPAC Name4-[[5-(2-fluoropropylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid;pyridine-3-thiol
SMILESCC(F)CNc1cc2c(cc1OCc1ccc(C(=O)O)cc1)SCC2.Sc1cccnc1
InChIInChI=1S/C19H20FNO3S.C5H5NS/c1-12(20)10-21-16-8-15-6-7-25-18(15)9-17(16)24-11-13-2-4-14(5-3-13)19(22)23;7-5-2-1-3-6-4-5/h2-5,8-9,12,21H,6-7,10-11H2,1H3,(H,22,23);1-4,7H
InChIKeyIWVHHJQDWABPEN-UHFFFAOYSA-N
XLogP5.75
TPSA71.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-fluoropropylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid;pyridine-3-thiol?
The IUPAC name of 4-[[5-(2-fluoropropylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid;pyridine-3-thiol (CID 143326113) is 4-[[5-(2-fluoropropylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid;pyridine-3-thiol.
What is the SMILES notation for 4-[[5-(2-fluoropropylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid;pyridine-3-thiol?
The canonical SMILES for 4-[[5-(2-fluoropropylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid;pyridine-3-thiol is CC(F)CNc1cc2c(cc1OCc1ccc(C(=O)O)cc1)SCC2.Sc1cccnc1.
What is the InChIKey of 4-[[5-(2-fluoropropylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid;pyridine-3-thiol?
The InChIKey is IWVHHJQDWABPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3S.C5H5NS/c1-12(20)10-21-16-8-15-6-7-25-18(15)9-17(16)24-11-13-2-4-14(5-3-13)19(22)23;7-5-2-1-3-6-4-5/h2-5,8-9,12,21H,6-7,10-11H2,1H3,(H,22,23);1-4,7H.
What are the key properties of 4-[[5-(2-fluoropropylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid;pyridine-3-thiol?
4-[[5-(2-fluoropropylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid;pyridine-3-thiol has a molecular weight of 472.61 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-fluoropropylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid;pyridine-3-thiol is sourced from PubChem (CID 143326113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).