10-phenylmethoxy-4-pyridin-4-yl-8,12-dioxa-5-thiatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one

C22H17NO4S — CID 165135521

IUPAC10-phenylmethoxy-4-pyridin-4-yl-8,12-dioxa-5-thiatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
SMILESO=c1oc2c(c3cc(-c4ccncc4)sc13)COCC2OCc1ccccc1
InChIInChI=1S/C22H17NO4S/c24-22-21-16(10-19(28-21)15-6-8-23-9-7-15)17-12-25-13-18(20(17)27-22)26-11-14-4-2-1-3-5-14/h1-10,18H,11-13H2
InChIKeyDYVZCESHJZGPQY-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.70
Rot. Bonds4

About 10-phenylmethoxy-4-pyridin-4-yl-8,12-dioxa-5-thiatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one

10-phenylmethoxy-4-pyridin-4-yl-8,12-dioxa-5-thiatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one (PubChem CID 165135521) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 10-phenylmethoxy-4-pyridin-4-yl-8,12-dioxa-5-thiatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one.

Molecular Properties

Compound Name10-phenylmethoxy-4-pyridin-4-yl-8,12-dioxa-5-thiatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
PubChem CID165135521
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Name10-phenylmethoxy-4-pyridin-4-yl-8,12-dioxa-5-thiatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
SMILESO=c1oc2c(c3cc(-c4ccncc4)sc13)COCC2OCc1ccccc1
InChIInChI=1S/C22H17NO4S/c24-22-21-16(10-19(28-21)15-6-8-23-9-7-15)17-12-25-13-18(20(17)27-22)26-11-14-4-2-1-3-5-14/h1-10,18H,11-13H2
InChIKeyDYVZCESHJZGPQY-UHFFFAOYSA-N
XLogP4.70
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 59445816
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CID 165135545
(3S)-3-phenylmethoxyazetidin-2-one
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(3R)-2-methyl-3,5-bis(phenylmethoxy)oxan-4-one
CID 146795417
ethane;2-phenylmethoxycyclobutan-1-one
CID 143382516
(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-pyridin-4-ylmethanone
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CID 102062905
(3R,4R)-3-iodo-4-phenylmethoxyoxolane
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Frequently Asked Questions

What is the IUPAC name of 10-phenylmethoxy-4-pyridin-4-yl-8,12-dioxa-5-thiatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
The IUPAC name of 10-phenylmethoxy-4-pyridin-4-yl-8,12-dioxa-5-thiatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one (CID 165135521) is 10-phenylmethoxy-4-pyridin-4-yl-8,12-dioxa-5-thiatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one.
What is the SMILES notation for 10-phenylmethoxy-4-pyridin-4-yl-8,12-dioxa-5-thiatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
The canonical SMILES for 10-phenylmethoxy-4-pyridin-4-yl-8,12-dioxa-5-thiatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one is O=c1oc2c(c3cc(-c4ccncc4)sc13)COCC2OCc1ccccc1.
What is the InChIKey of 10-phenylmethoxy-4-pyridin-4-yl-8,12-dioxa-5-thiatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
The InChIKey is DYVZCESHJZGPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4S/c24-22-21-16(10-19(28-21)15-6-8-23-9-7-15)17-12-25-13-18(20(17)27-22)26-11-14-4-2-1-3-5-14/h1-10,18H,11-13H2.
What are the key properties of 10-phenylmethoxy-4-pyridin-4-yl-8,12-dioxa-5-thiatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one?
10-phenylmethoxy-4-pyridin-4-yl-8,12-dioxa-5-thiatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one has a molecular weight of 391.45 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenylmethoxy-4-pyridin-4-yl-8,12-dioxa-5-thiatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one is sourced from PubChem (CID 165135521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).