[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(pyridin-4-ylmethoxy)phenyl]methanone

C29H23NO4S — CID 15432347

IUPAC[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(pyridin-4-ylmethoxy)phenyl]methanone
SMILESCOc1ccc(-c2sc3cc(OC)ccc3c2C(=O)c2ccc(OCc3ccncc3)cc2)cc1
InChIInChI=1S/C29H23NO4S/c1-32-22-7-5-21(6-8-22)29-27(25-12-11-24(33-2)17-26(25)35-29)28(31)20-3-9-23(10-4-20)34-18-19-13-15-30-16-14-19/h3-17H,18H2,1-2H3
InChIKeyPUIHXVHESPKWPI-UHFFFAOYSA-N
MW481.57 g/mol
LogP6.79
Rot. Bonds8

About [6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(pyridin-4-ylmethoxy)phenyl]methanone

[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(pyridin-4-ylmethoxy)phenyl]methanone (PubChem CID 15432347) has the molecular formula C29H23NO4S and a molecular weight of 481.57 g/mol. Its IUPAC name is [6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(pyridin-4-ylmethoxy)phenyl]methanone.

Molecular Properties

Compound Name[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(pyridin-4-ylmethoxy)phenyl]methanone
PubChem CID15432347
Molecular FormulaC29H23NO4S
Molecular Weight481.57 g/mol
Exact Mass481.13
IUPAC Name[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(pyridin-4-ylmethoxy)phenyl]methanone
SMILESCOc1ccc(-c2sc3cc(OC)ccc3c2C(=O)c2ccc(OCc3ccncc3)cc2)cc1
InChIInChI=1S/C29H23NO4S/c1-32-22-7-5-21(6-8-22)29-27(25-12-11-24(33-2)17-26(25)35-29)28(31)20-3-9-23(10-4-20)34-18-19-13-15-30-16-14-19/h3-17H,18H2,1-2H3
InChIKeyPUIHXVHESPKWPI-UHFFFAOYSA-N
XLogP6.79
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(pyridin-4-ylmethoxy)phenyl]methanone?
The IUPAC name of [6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(pyridin-4-ylmethoxy)phenyl]methanone (CID 15432347) is [6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(pyridin-4-ylmethoxy)phenyl]methanone.
What is the SMILES notation for [6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(pyridin-4-ylmethoxy)phenyl]methanone?
The canonical SMILES for [6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(pyridin-4-ylmethoxy)phenyl]methanone is COc1ccc(-c2sc3cc(OC)ccc3c2C(=O)c2ccc(OCc3ccncc3)cc2)cc1.
What is the InChIKey of [6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(pyridin-4-ylmethoxy)phenyl]methanone?
The InChIKey is PUIHXVHESPKWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO4S/c1-32-22-7-5-21(6-8-22)29-27(25-12-11-24(33-2)17-26(25)35-29)28(31)20-3-9-23(10-4-20)34-18-19-13-15-30-16-14-19/h3-17H,18H2,1-2H3.
What are the key properties of [6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(pyridin-4-ylmethoxy)phenyl]methanone?
[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(pyridin-4-ylmethoxy)phenyl]methanone has a molecular weight of 481.57 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(pyridin-4-ylmethoxy)phenyl]methanone is sourced from PubChem (CID 15432347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).