methyl 2-(7-cyclohexyl-12-oxo-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-13-yl)acetate

C21H23N3O3S — CID 39045520

IUPACmethyl 2-(7-cyclohexyl-12-oxo-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-13-yl)acetate
SMILESCOC(=O)Cn1cnc2c(sc3nc(C4CCCCC4)c4c(c32)CCC4)c1=O
InChIInChI=1S/C21H23N3O3S/c1-27-15(25)10-24-11-22-18-16-13-8-5-9-14(13)17(12-6-3-2-4-7-12)23-20(16)28-19(18)21(24)26/h11-12H,2-10H2,1H3
InChIKeyFWHAQHPNABRTOM-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.72
Rot. Bonds3

About methyl 2-(7-cyclohexyl-12-oxo-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-13-yl)acetate

methyl 2-(7-cyclohexyl-12-oxo-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-13-yl)acetate (PubChem CID 39045520) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is methyl 2-(7-cyclohexyl-12-oxo-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-13-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(7-cyclohexyl-12-oxo-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-13-yl)acetate
PubChem CID39045520
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Namemethyl 2-(7-cyclohexyl-12-oxo-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-13-yl)acetate
SMILESCOC(=O)Cn1cnc2c(sc3nc(C4CCCCC4)c4c(c32)CCC4)c1=O
InChIInChI=1S/C21H23N3O3S/c1-27-15(25)10-24-11-22-18-16-13-8-5-9-14(13)17(12-6-3-2-4-7-12)23-20(16)28-19(18)21(24)26/h11-12H,2-10H2,1H3
InChIKeyFWHAQHPNABRTOM-UHFFFAOYSA-N
XLogP3.72
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-(7-cyclohexyl-12-oxo-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-13-yl)acetate with MolForge

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Related Compounds

methyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate
CID 773007
2-(7-cyclohexyl-12-oxo-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-13-yl)acetamide
CID 39352511
2-(13-methyl-6-oxo-11-piperidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetic acid
CID 53369120
(4-chlorophenyl)methyl 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate
CID 27042295
N-cyclooctyl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 18195211
N-(cyclohexylmethyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7629983
ethyl 2-(13-methyl-11-morpholin-4-yl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate
CID 53370861
N-[(1S,2R)-2-methylcyclohexyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7886039
methyl 1-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]piperidine-4-carboxylate
CID 7886029
2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-cyclopentylacetamide
CID 50773482
cyclopentyl 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 1404943
N-cyclohexyl-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 40588507

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-cyclohexyl-12-oxo-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-13-yl)acetate?
The IUPAC name of methyl 2-(7-cyclohexyl-12-oxo-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-13-yl)acetate (CID 39045520) is methyl 2-(7-cyclohexyl-12-oxo-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-13-yl)acetate.
What is the SMILES notation for methyl 2-(7-cyclohexyl-12-oxo-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-13-yl)acetate?
The canonical SMILES for methyl 2-(7-cyclohexyl-12-oxo-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-13-yl)acetate is COC(=O)Cn1cnc2c(sc3nc(C4CCCCC4)c4c(c32)CCC4)c1=O.
What is the InChIKey of methyl 2-(7-cyclohexyl-12-oxo-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-13-yl)acetate?
The InChIKey is FWHAQHPNABRTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-27-15(25)10-24-11-22-18-16-13-8-5-9-14(13)17(12-6-3-2-4-7-12)23-20(16)28-19(18)21(24)26/h11-12H,2-10H2,1H3.
What are the key properties of methyl 2-(7-cyclohexyl-12-oxo-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-13-yl)acetate?
methyl 2-(7-cyclohexyl-12-oxo-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-13-yl)acetate has a molecular weight of 397.50 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-cyclohexyl-12-oxo-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-13-yl)acetate is sourced from PubChem (CID 39045520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).