methyl 4-[11-(cyclopropanecarbonyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]benzoate

C23H21NO3S — CID 11516675

IUPACmethyl 4-[11-(cyclopropanecarbonyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C(=O)C3CC3)c(C)nc3sc4c(c23)CCC4)cc1
InChIInChI=1S/C23H21NO3S/c1-12-18(21(25)14-8-9-14)19(13-6-10-15(11-7-13)23(26)27-2)20-16-4-3-5-17(16)28-22(20)24-12/h6-7,10-11,14H,3-5,8-9H2,1-2H3
InChIKeyQMSCOGJCRRVYNU-UHFFFAOYSA-N
MW391.49 g/mol
LogP5.14
Rot. Bonds4

About methyl 4-[11-(cyclopropanecarbonyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]benzoate

methyl 4-[11-(cyclopropanecarbonyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]benzoate (PubChem CID 11516675) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is methyl 4-[11-(cyclopropanecarbonyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[11-(cyclopropanecarbonyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]benzoate
PubChem CID11516675
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Namemethyl 4-[11-(cyclopropanecarbonyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C(=O)C3CC3)c(C)nc3sc4c(c23)CCC4)cc1
InChIInChI=1S/C23H21NO3S/c1-12-18(21(25)14-8-9-14)19(13-6-10-15(11-7-13)23(26)27-2)20-16-4-3-5-17(16)28-22(20)24-12/h6-7,10-11,14H,3-5,8-9H2,1-2H3
InChIKeyQMSCOGJCRRVYNU-UHFFFAOYSA-N
XLogP5.14
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[11-(cyclopropanecarbonyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]benzoate with MolForge

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Related Compounds

2-methoxyethyl 2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate
CID 8966730
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
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
methyl 4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)ethenyl]benzoate
CID 3910502
methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride
CID 2791287
methyl 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]benzoate
CID 9112133
2-[4-(4-aminophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67637288
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
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
methyl 4-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 3988208
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
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-methylbenzoate
CID 2409356

Frequently Asked Questions

What is the IUPAC name of methyl 4-[11-(cyclopropanecarbonyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]benzoate?
The IUPAC name of methyl 4-[11-(cyclopropanecarbonyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]benzoate (CID 11516675) is methyl 4-[11-(cyclopropanecarbonyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]benzoate.
What is the SMILES notation for methyl 4-[11-(cyclopropanecarbonyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]benzoate?
The canonical SMILES for methyl 4-[11-(cyclopropanecarbonyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]benzoate is COC(=O)c1ccc(-c2c(C(=O)C3CC3)c(C)nc3sc4c(c23)CCC4)cc1.
What is the InChIKey of methyl 4-[11-(cyclopropanecarbonyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]benzoate?
The InChIKey is QMSCOGJCRRVYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-12-18(21(25)14-8-9-14)19(13-6-10-15(11-7-13)23(26)27-2)20-16-4-3-5-17(16)28-22(20)24-12/h6-7,10-11,14H,3-5,8-9H2,1-2H3.
What are the key properties of methyl 4-[11-(cyclopropanecarbonyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]benzoate?
methyl 4-[11-(cyclopropanecarbonyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]benzoate has a molecular weight of 391.49 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[11-(cyclopropanecarbonyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]benzoate is sourced from PubChem (CID 11516675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).