methyl 2,2,3-trimethyl-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoate

C17H23N3O2S — CID 133350026

IUPACmethyl 2,2,3-trimethyl-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoate
SMILESCOC(=O)C(C)(C)C(C)(C)Nc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C17H23N3O2S/c1-16(2,15(21)22-5)17(3,4)20-13-12-10-7-6-8-11(10)23-14(12)19-9-18-13/h9H,6-8H2,1-5H3,(H,18,19,20)
InChIKeyFMRZDFGMGQIMLC-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.57
Rot. Bonds4

About methyl 2,2,3-trimethyl-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoate

methyl 2,2,3-trimethyl-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoate (PubChem CID 133350026) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is methyl 2,2,3-trimethyl-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 2,2,3-trimethyl-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoate
PubChem CID133350026
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Namemethyl 2,2,3-trimethyl-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoate
SMILESCOC(=O)C(C)(C)C(C)(C)Nc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C17H23N3O2S/c1-16(2,15(21)22-5)17(3,4)20-13-12-10-7-6-8-11(10)23-14(12)19-9-18-13/h9H,6-8H2,1-5H3,(H,18,19,20)
InChIKeyFMRZDFGMGQIMLC-UHFFFAOYSA-N
XLogP3.57
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2,2,3-trimethyl-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoate with MolForge

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Related Compounds

methyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate
CID 23824989
(2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid
CID 919487
2,2-dimethyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propanamide
CID 60507853
(2S,3S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate
CID 2176926
1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propan-2-ol
CID 2926596
N'-tert-butyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
CID 133289628
3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 3757637
(2S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 705338
3,3-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butan-1-ol
CID 133332215
methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride
CID 2791287
N-prop-2-ynyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9251866
methyl 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)hexanoate
CID 133444295

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3-trimethyl-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoate?
The IUPAC name of methyl 2,2,3-trimethyl-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoate (CID 133350026) is methyl 2,2,3-trimethyl-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoate.
What is the SMILES notation for methyl 2,2,3-trimethyl-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoate?
The canonical SMILES for methyl 2,2,3-trimethyl-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoate is COC(=O)C(C)(C)C(C)(C)Nc1ncnc2sc3c(c12)CCC3.
What is the InChIKey of methyl 2,2,3-trimethyl-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoate?
The InChIKey is FMRZDFGMGQIMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-16(2,15(21)22-5)17(3,4)20-13-12-10-7-6-8-11(10)23-14(12)19-9-18-13/h9H,6-8H2,1-5H3,(H,18,19,20).
What are the key properties of methyl 2,2,3-trimethyl-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoate?
methyl 2,2,3-trimethyl-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoate has a molecular weight of 333.46 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3-trimethyl-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoate is sourced from PubChem (CID 133350026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).