11-[(4-methoxyphenyl)methyl]-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one

C25H17NO2S2 — CID 11676281

IUPAC11-[(4-methoxyphenyl)methyl]-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one
SMILESCOc1ccc(Cn2c(=O)c3sc4ccccc4c3c3c4ccccc4sc32)cc1
InChIInChI=1S/C25H17NO2S2/c1-28-16-12-10-15(11-13-16)14-26-24(27)23-21(17-6-2-4-8-19(17)29-23)22-18-7-3-5-9-20(18)30-25(22)26/h2-13H,14H2,1H3
InChIKeyZXWBIPOIVZLIDO-UHFFFAOYSA-N
MW427.55 g/mol
LogP6.64
Rot. Bonds3

About 11-[(4-methoxyphenyl)methyl]-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one

11-[(4-methoxyphenyl)methyl]-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one (PubChem CID 11676281) has the molecular formula C25H17NO2S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 11-[(4-methoxyphenyl)methyl]-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one.

Molecular Properties

Compound Name11-[(4-methoxyphenyl)methyl]-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one
PubChem CID11676281
Molecular FormulaC25H17NO2S2
Molecular Weight427.55 g/mol
Exact Mass427.07
IUPAC Name11-[(4-methoxyphenyl)methyl]-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one
SMILESCOc1ccc(Cn2c(=O)c3sc4ccccc4c3c3c4ccccc4sc32)cc1
InChIInChI=1S/C25H17NO2S2/c1-28-16-12-10-15(11-13-16)14-26-24(27)23-21(17-6-2-4-8-19(17)29-23)22-18-7-3-5-9-20(18)30-25(22)26/h2-13H,14H2,1H3
InChIKeyZXWBIPOIVZLIDO-UHFFFAOYSA-N
XLogP6.64
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-[(4-methoxyphenyl)methyl]-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one with MolForge

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Related Compounds

11-methyl-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one
CID 11716756
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CID 20875613
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403
3-(3-methoxyphenyl)-1-[(3-methylphenyl)methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 20875497
6-[(4-methoxyphenyl)methyl]benzo[b]phenanthridine-5,7,12-trione
CID 118710593
4-benzyl-2-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione;methane
CID 159183792
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CID 11610605
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CID 166437920
3-[(4-methoxyphenyl)methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 45030945
3-[(4-methoxyphenyl)methyl]-1-benzothiophene-2-carbaldehyde
CID 138574709
10-[(4-methoxyphenyl)methyl]pyrido[2,3-b][1,8]naphthyridin-5-one
CID 132515576
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CID 42569168

Frequently Asked Questions

What is the IUPAC name of 11-[(4-methoxyphenyl)methyl]-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one?
The IUPAC name of 11-[(4-methoxyphenyl)methyl]-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one (CID 11676281) is 11-[(4-methoxyphenyl)methyl]-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one.
What is the SMILES notation for 11-[(4-methoxyphenyl)methyl]-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one?
The canonical SMILES for 11-[(4-methoxyphenyl)methyl]-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one is COc1ccc(Cn2c(=O)c3sc4ccccc4c3c3c4ccccc4sc32)cc1.
What is the InChIKey of 11-[(4-methoxyphenyl)methyl]-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one?
The InChIKey is ZXWBIPOIVZLIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO2S2/c1-28-16-12-10-15(11-13-16)14-26-24(27)23-21(17-6-2-4-8-19(17)29-23)22-18-7-3-5-9-20(18)30-25(22)26/h2-13H,14H2,1H3.
What are the key properties of 11-[(4-methoxyphenyl)methyl]-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one?
11-[(4-methoxyphenyl)methyl]-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one has a molecular weight of 427.55 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-methoxyphenyl)methyl]-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one is sourced from PubChem (CID 11676281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).