11-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C21H24N2O3S — CID 25491524

IUPAC11-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCc1ccc(OC[C@@H](O)Cn2c(C)nc3sc4c(c3c2=O)CCC4)cc1
InChIInChI=1S/C21H24N2O3S/c1-3-14-7-9-16(10-8-14)26-12-15(24)11-23-13(2)22-20-19(21(23)25)17-5-4-6-18(17)27-20/h7-10,15,24H,3-6,11-12H2,1-2H3/t15-/m0/s1
InChIKeyJDPAVQGSIKKICU-HNNXBMFYSA-N
MW384.50 g/mol
LogP3.26
Rot. Bonds6

About 11-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 25491524) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 11-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID25491524
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name11-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCc1ccc(OC[C@@H](O)Cn2c(C)nc3sc4c(c3c2=O)CCC4)cc1
InChIInChI=1S/C21H24N2O3S/c1-3-14-7-9-16(10-8-14)26-12-15(24)11-23-13(2)22-20-19(21(23)25)17-5-4-6-18(17)27-20/h7-10,15,24H,3-6,11-12H2,1-2H3/t15-/m0/s1
InChIKeyJDPAVQGSIKKICU-HNNXBMFYSA-N
XLogP3.26
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Related Compounds

ethyl 4-[2-hydroxy-3-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propoxy]benzoate
CID 42952059
3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24562534
3-[3-(4-ethylphenoxy)propyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23411576
3-[(4-bromophenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28690996
5-[(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]furan-2-carboxylic acid
CID 28895818
3-(2-methoxyethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18829709
2-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28691062
2-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)ethanethioamide
CID 39158729
3-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1051704
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 12862337
methyl 4-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 3988208
2,2-dimethyl-3-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoic acid
CID 28898230

Frequently Asked Questions

What is the IUPAC name of 11-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 11-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 25491524) is 11-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 11-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 11-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CCc1ccc(OC[C@@H](O)Cn2c(C)nc3sc4c(c3c2=O)CCC4)cc1.
What is the InChIKey of 11-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is JDPAVQGSIKKICU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-3-14-7-9-16(10-8-14)26-12-15(24)11-23-13(2)22-20-19(21(23)25)17-5-4-6-18(17)27-20/h7-10,15,24H,3-6,11-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 11-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 384.50 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 25491524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).