2-[4,7-dichloro-6-[[(3S)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid

C17H11Cl2NO4S — CID 139370380

IUPAC2-[4,7-dichloro-6-[[(3S)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)Cc1csc2c(Cl)c(O[C@@H]3COc4ncccc43)cc(Cl)c12
InChIInChI=1S/C17H11Cl2NO4S/c18-10-5-11(24-12-6-23-17-9(12)2-1-3-20-17)15(19)16-14(10)8(7-25-16)4-13(21)22/h1-3,5,7,12H,4,6H2,(H,21,22)/t12-/m1/s1
InChIKeyJFLKSMDGMHNGQC-GFCCVEGCSA-N
MW396.25 g/mol
LogP4.74
Rot. Bonds4

About 2-[4,7-dichloro-6-[[(3S)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid

2-[4,7-dichloro-6-[[(3S)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid (PubChem CID 139370380) has the molecular formula C17H11Cl2NO4S and a molecular weight of 396.25 g/mol. Its IUPAC name is 2-[4,7-dichloro-6-[[(3S)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-dichloro-6-[[(3S)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid
PubChem CID139370380
Molecular FormulaC17H11Cl2NO4S
Molecular Weight396.25 g/mol
Exact Mass394.98
IUPAC Name2-[4,7-dichloro-6-[[(3S)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)Cc1csc2c(Cl)c(O[C@@H]3COc4ncccc43)cc(Cl)c12
InChIInChI=1S/C17H11Cl2NO4S/c18-10-5-11(24-12-6-23-17-9(12)2-1-3-20-17)15(19)16-14(10)8(7-25-16)4-13(21)22/h1-3,5,7,12H,4,6H2,(H,21,22)/t12-/m1/s1
InChIKeyJFLKSMDGMHNGQC-GFCCVEGCSA-N
XLogP4.74
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-dichloro-6-[[(3S)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[4,7-dichloro-6-[[(3S)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid (CID 139370380) is 2-[4,7-dichloro-6-[[(3S)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[4,7-dichloro-6-[[(3S)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[4,7-dichloro-6-[[(3S)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid is O=C(O)Cc1csc2c(Cl)c(O[C@@H]3COc4ncccc43)cc(Cl)c12.
What is the InChIKey of 2-[4,7-dichloro-6-[[(3S)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is JFLKSMDGMHNGQC-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H11Cl2NO4S/c18-10-5-11(24-12-6-23-17-9(12)2-1-3-20-17)15(19)16-14(10)8(7-25-16)4-13(21)22/h1-3,5,7,12H,4,6H2,(H,21,22)/t12-/m1/s1.
What are the key properties of 2-[4,7-dichloro-6-[[(3S)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid?
2-[4,7-dichloro-6-[[(3S)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 396.25 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-dichloro-6-[[(3S)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 139370380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).