3-(6-methoxy-3-pyridinyl)-2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzofuran-4-ol

C18H17NO3S — CID 53301535

IUPAC3-(6-methoxy-3-pyridinyl)-2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzofuran-4-ol
SMILESCOc1ccc(-c2c(-c3ccsc3)oc3c2C(O)CCC3)cn1
InChIInChI=1S/C18H17NO3S/c1-21-15-6-5-11(9-19-15)16-17-13(20)3-2-4-14(17)22-18(16)12-7-8-23-10-12/h5-10,13,20H,2-4H2,1H3
InChIKeyGFTMPCPMIXXKGC-UHFFFAOYSA-N
MW327.40 g/mol
LogP4.45
Rot. Bonds3

About 3-(6-methoxy-3-pyridinyl)-2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzofuran-4-ol

3-(6-methoxy-3-pyridinyl)-2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzofuran-4-ol (PubChem CID 53301535) has the molecular formula C18H17NO3S and a molecular weight of 327.40 g/mol. Its IUPAC name is 3-(6-methoxy-3-pyridinyl)-2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzofuran-4-ol.

Molecular Properties

Compound Name3-(6-methoxy-3-pyridinyl)-2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzofuran-4-ol
PubChem CID53301535
Molecular FormulaC18H17NO3S
Molecular Weight327.40 g/mol
Exact Mass327.09
IUPAC Name3-(6-methoxy-3-pyridinyl)-2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzofuran-4-ol
SMILESCOc1ccc(-c2c(-c3ccsc3)oc3c2C(O)CCC3)cn1
InChIInChI=1S/C18H17NO3S/c1-21-15-6-5-11(9-19-15)16-17-13(20)3-2-4-14(17)22-18(16)12-7-8-23-10-12/h5-10,13,20H,2-4H2,1H3
InChIKeyGFTMPCPMIXXKGC-UHFFFAOYSA-N
XLogP4.45
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-3-pyridinyl)-2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzofuran-4-ol?
The IUPAC name of 3-(6-methoxy-3-pyridinyl)-2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzofuran-4-ol (CID 53301535) is 3-(6-methoxy-3-pyridinyl)-2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzofuran-4-ol.
What is the SMILES notation for 3-(6-methoxy-3-pyridinyl)-2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzofuran-4-ol?
The canonical SMILES for 3-(6-methoxy-3-pyridinyl)-2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzofuran-4-ol is COc1ccc(-c2c(-c3ccsc3)oc3c2C(O)CCC3)cn1.
What is the InChIKey of 3-(6-methoxy-3-pyridinyl)-2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzofuran-4-ol?
The InChIKey is GFTMPCPMIXXKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-21-15-6-5-11(9-19-15)16-17-13(20)3-2-4-14(17)22-18(16)12-7-8-23-10-12/h5-10,13,20H,2-4H2,1H3.
What are the key properties of 3-(6-methoxy-3-pyridinyl)-2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzofuran-4-ol?
3-(6-methoxy-3-pyridinyl)-2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzofuran-4-ol has a molecular weight of 327.40 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-3-pyridinyl)-2-thiophen-3-yl-4,5,6,7-tetrahydro-1-benzofuran-4-ol is sourced from PubChem (CID 53301535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).