4-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)morpholine

C20H21N5OS — CID 39315149

IUPAC4-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)morpholine
SMILESCCc1c(C)sc2nc(N3CCOCC3)n3nc(-c4ccccc4)nc3c12
InChIInChI=1S/C20H21N5OS/c1-3-15-13(2)27-19-16(15)18-21-17(14-7-5-4-6-8-14)23-25(18)20(22-19)24-9-11-26-12-10-24/h4-8H,3,9-12H2,1-2H3
InChIKeyWGRRLSIGURBRCH-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.71
Rot. Bonds3

About 4-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)morpholine

4-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)morpholine (PubChem CID 39315149) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 4-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)morpholine.

Molecular Properties

Compound Name4-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)morpholine
PubChem CID39315149
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name4-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)morpholine
SMILESCCc1c(C)sc2nc(N3CCOCC3)n3nc(-c4ccccc4)nc3c12
InChIInChI=1S/C20H21N5OS/c1-3-15-13(2)27-19-16(15)18-21-17(14-7-5-4-6-8-14)23-25(18)20(22-19)24-9-11-26-12-10-24/h4-8H,3,9-12H2,1-2H3
InChIKeyWGRRLSIGURBRCH-UHFFFAOYSA-N
XLogP3.71
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)morpholine with MolForge

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Related Compounds

CID 58334279
CID 58334279
2-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 665355
2-(4-(10-Methyl-8,9,10,11-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperazin-1-yl)ethanol
CID 665415
2-[4-(15-Methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)piperazin-1-yl]ethanol
CID 665907
N-phenethyl-8-propyl-6,7,8,9-tetrahydropyrido[4',3':4,5]thieno[3,2-e]tetrazolo[1,5-a]pyrimidin-5-amine
CID 1836923
N-benzyl-N-methyl-2-(morpholin-4-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 2466337
4-[5,6-Dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine
CID 2548018
4-{5-Phenylthieno[2,3-d]pyrimidin-4-yl}morpholine
CID 693923
2-(3-Fluorophenyl)-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 45278537
3-[4-Amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile
CID 45278700
3-[4-amino-6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
CID 45279361
2-(3,5-Difluorophenyl)-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 45279730

Frequently Asked Questions

What is the IUPAC name of 4-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)morpholine?
The IUPAC name of 4-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)morpholine (CID 39315149) is 4-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)morpholine.
What is the SMILES notation for 4-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)morpholine?
The canonical SMILES for 4-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)morpholine is CCc1c(C)sc2nc(N3CCOCC3)n3nc(-c4ccccc4)nc3c12.
What is the InChIKey of 4-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)morpholine?
The InChIKey is WGRRLSIGURBRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-3-15-13(2)27-19-16(15)18-21-17(14-7-5-4-6-8-14)23-25(18)20(22-19)24-9-11-26-12-10-24/h4-8H,3,9-12H2,1-2H3.
What are the key properties of 4-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)morpholine?
4-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)morpholine has a molecular weight of 379.49 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12-ethyl-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl)morpholine is sourced from PubChem (CID 39315149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).