1-[13-(4-methoxyphenyl)-4,11-dimethyl-6-methylsulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]ethanone

C21H19N3O2S2 — CID 990679

IUPAC1-[13-(4-methoxyphenyl)-4,11-dimethyl-6-methylsulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]ethanone
SMILESCOc1ccc(-c2c(C(C)=O)c(C)nc3sc4c(SC)nc(C)nc4c23)cc1
InChIInChI=1S/C21H19N3O2S2/c1-10-15(11(2)25)16(13-6-8-14(26-4)9-7-13)17-18-19(28-20(17)22-10)21(27-5)24-12(3)23-18/h6-9H,1-5H3
InChIKeyYPBXOQZJKJXZCM-UHFFFAOYSA-N
MW409.54 g/mol
LogP5.46
Rot. Bonds4

About 1-[13-(4-methoxyphenyl)-4,11-dimethyl-6-methylsulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]ethanone

1-[13-(4-methoxyphenyl)-4,11-dimethyl-6-methylsulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]ethanone (PubChem CID 990679) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 1-[13-(4-methoxyphenyl)-4,11-dimethyl-6-methylsulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]ethanone.

Molecular Properties

Compound Name1-[13-(4-methoxyphenyl)-4,11-dimethyl-6-methylsulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]ethanone
PubChem CID990679
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC Name1-[13-(4-methoxyphenyl)-4,11-dimethyl-6-methylsulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]ethanone
SMILESCOc1ccc(-c2c(C(C)=O)c(C)nc3sc4c(SC)nc(C)nc4c23)cc1
InChIInChI=1S/C21H19N3O2S2/c1-10-15(11(2)25)16(13-6-8-14(26-4)9-7-13)17-18-19(28-20(17)22-10)21(27-5)24-12(3)23-18/h6-9H,1-5H3
InChIKeyYPBXOQZJKJXZCM-UHFFFAOYSA-N
XLogP5.46
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.54
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[13-(4-methoxyphenyl)-4,11-dimethyl-6-methylsulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]ethanone with MolForge

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Related Compounds

1-[3-amino-2-benzoyl-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridin-5-yl]ethanone
CID 14268896
1-[4-(4-methoxyphenyl)-2-methylquinolin-3-yl]ethanone
CID 672266
12-acetyl-13-(4-chlorophenyl)-11-methyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
CID 11211789
5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile
CID 10831981
1-[3-amino-4-(4-chlorophenyl)-6-methyl-2-(4-methylbenzoyl)thieno[2,3-b]pyridin-5-yl]ethanone
CID 9499494
(2-amino-4,5-dimethylthiophen-3-yl)-phenylmethanone;1-(2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)ethanone
CID 157425406
ethyl 2-acetyl-3-amino-4-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate
CID 118716257
3-acetamido-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylic acid
CID 121333472
methyl 2,3,6-trimethyl-4-phenylthieno[2,3-b]pyridine-5-carboxylate
CID 54096227
1-[5-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethanone
CID 166892998
methyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate
CID 90469290
methyl 3-(4-methoxyphenyl)-2-methylsulfanylpyridine-4-carboxylate
CID 54413564

Frequently Asked Questions

What is the IUPAC name of 1-[13-(4-methoxyphenyl)-4,11-dimethyl-6-methylsulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]ethanone?
The IUPAC name of 1-[13-(4-methoxyphenyl)-4,11-dimethyl-6-methylsulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]ethanone (CID 990679) is 1-[13-(4-methoxyphenyl)-4,11-dimethyl-6-methylsulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]ethanone.
What is the SMILES notation for 1-[13-(4-methoxyphenyl)-4,11-dimethyl-6-methylsulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]ethanone?
The canonical SMILES for 1-[13-(4-methoxyphenyl)-4,11-dimethyl-6-methylsulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]ethanone is COc1ccc(-c2c(C(C)=O)c(C)nc3sc4c(SC)nc(C)nc4c23)cc1.
What is the InChIKey of 1-[13-(4-methoxyphenyl)-4,11-dimethyl-6-methylsulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]ethanone?
The InChIKey is YPBXOQZJKJXZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-10-15(11(2)25)16(13-6-8-14(26-4)9-7-13)17-18-19(28-20(17)22-10)21(27-5)24-12(3)23-18/h6-9H,1-5H3.
What are the key properties of 1-[13-(4-methoxyphenyl)-4,11-dimethyl-6-methylsulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]ethanone?
1-[13-(4-methoxyphenyl)-4,11-dimethyl-6-methylsulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]ethanone has a molecular weight of 409.54 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[13-(4-methoxyphenyl)-4,11-dimethyl-6-methylsulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]ethanone is sourced from PubChem (CID 990679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).