2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetic acid

C20H19NO3S — CID 68657610

IUPAC2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetic acid
SMILESCc1ccc(-c2c(CC(=O)O)c(C)nc3sc4c(c23)CCOC4)cc1
InChIInChI=1S/C20H19NO3S/c1-11-3-5-13(6-4-11)18-15(9-17(22)23)12(2)21-20-19(18)14-7-8-24-10-16(14)25-20/h3-6H,7-10H2,1-2H3,(H,22,23)
InChIKeySLYVDHVWFXCFGB-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.28
Rot. Bonds3

About 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetic acid

2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetic acid (PubChem CID 68657610) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetic acid.

Molecular Properties

Compound Name2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetic acid
PubChem CID68657610
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetic acid
SMILESCc1ccc(-c2c(CC(=O)O)c(C)nc3sc4c(c23)CCOC4)cc1
InChIInChI=1S/C20H19NO3S/c1-11-3-5-13(6-4-11)18-15(9-17(22)23)12(2)21-20-19(18)14-7-8-24-10-16(14)25-20/h3-6H,7-10H2,1-2H3,(H,22,23)
InChIKeySLYVDHVWFXCFGB-UHFFFAOYSA-N
XLogP4.28
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetic acid with MolForge

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Related Compounds

methyl 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetate
CID 66597223
2-[12-(4-methylphenyl)-10-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetic acid
CID 30332391
2-methyl-5-[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid
CID 66603483
5-[10-methyl-12-[4-(trifluoromethyl)phenyl]-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoic acid
CID 90281851
2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid;dihydrochloride
CID 51051331
2-[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoic acid
CID 66597277
4-methoxy-2-[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]butanoic acid
CID 66597514
N-(4-fluorophenyl)-10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-11-carboxamide
CID 2458778
ethyl 2-[12-(4-methylphenyl)-10-thiophen-2-yl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetate
CID 2395708
2-[11-methyl-13-(4-methylphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]pentanoate
CID 140577623
azane;[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl] pentanoate
CID 66785168
2-methyl-3-(3-methylpentan-2-yl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 151594365

Frequently Asked Questions

What is the IUPAC name of 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetic acid?
The IUPAC name of 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetic acid (CID 68657610) is 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetic acid.
What is the SMILES notation for 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetic acid?
The canonical SMILES for 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetic acid is Cc1ccc(-c2c(CC(=O)O)c(C)nc3sc4c(c23)CCOC4)cc1.
What is the InChIKey of 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetic acid?
The InChIKey is SLYVDHVWFXCFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-11-3-5-13(6-4-11)18-15(9-17(22)23)12(2)21-20-19(18)14-7-8-24-10-16(14)25-20/h3-6H,7-10H2,1-2H3,(H,22,23).
What are the key properties of 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetic acid?
2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetic acid has a molecular weight of 353.44 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetic acid is sourced from PubChem (CID 68657610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).