3,5-difluorobenzenethiol;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid

C28H24F2N2O3S2 — CID 143326081

IUPAC3,5-difluorobenzenethiol;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid
SMILESFc1cc(F)cc(S)c1.O=C(O)c1ccc(COc2cc3c(cc2NCc2ccccn2)CCS3)cc1
InChIInChI=1S/C22H20N2O3S.C6H4F2S/c25-22(26)16-6-4-15(5-7-16)14-27-20-12-21-17(8-10-28-21)11-19(20)24-13-18-3-1-2-9-23-18;7-4-1-5(8)3-6(9)2-4/h1-7,9,11-12,24H,8,10,13-14H2,(H,25,26);1-3,9H
InChIKeyAJZLONOTGYAHGY-UHFFFAOYSA-N
MW538.64 g/mol
LogP6.87
Rot. Bonds7

About 3,5-difluorobenzenethiol;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid

3,5-difluorobenzenethiol;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid (PubChem CID 143326081) has the molecular formula C28H24F2N2O3S2 and a molecular weight of 538.64 g/mol. Its IUPAC name is 3,5-difluorobenzenethiol;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name3,5-difluorobenzenethiol;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid
PubChem CID143326081
Molecular FormulaC28H24F2N2O3S2
Molecular Weight538.64 g/mol
Exact Mass538.12
IUPAC Name3,5-difluorobenzenethiol;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid
SMILESFc1cc(F)cc(S)c1.O=C(O)c1ccc(COc2cc3c(cc2NCc2ccccn2)CCS3)cc1
InChIInChI=1S/C22H20N2O3S.C6H4F2S/c25-22(26)16-6-4-15(5-7-16)14-27-20-12-21-17(8-10-28-21)11-19(20)24-13-18-3-1-2-9-23-18;7-4-1-5(8)3-6(9)2-4/h1-7,9,11-12,24H,8,10,13-14H2,(H,25,26);1-3,9H
InChIKeyAJZLONOTGYAHGY-UHFFFAOYSA-N
XLogP6.87
TPSA71.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 56.87
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 3,5-difluorobenzenethiol;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid?
The IUPAC name of 3,5-difluorobenzenethiol;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid (CID 143326081) is 3,5-difluorobenzenethiol;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 3,5-difluorobenzenethiol;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid?
The canonical SMILES for 3,5-difluorobenzenethiol;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid is Fc1cc(F)cc(S)c1.O=C(O)c1ccc(COc2cc3c(cc2NCc2ccccn2)CCS3)cc1.
What is the InChIKey of 3,5-difluorobenzenethiol;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid?
The InChIKey is AJZLONOTGYAHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S.C6H4F2S/c25-22(26)16-6-4-15(5-7-16)14-27-20-12-21-17(8-10-28-21)11-19(20)24-13-18-3-1-2-9-23-18;7-4-1-5(8)3-6(9)2-4/h1-7,9,11-12,24H,8,10,13-14H2,(H,25,26);1-3,9H.
What are the key properties of 3,5-difluorobenzenethiol;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid?
3,5-difluorobenzenethiol;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid has a molecular weight of 538.64 g/mol, XLogP of 6.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluorobenzenethiol;4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 143326081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).