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

C18H21N5O2S — CID 42654087

IUPAC2-[[12-ethyl-4-(furan-2-yl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]butan-1-ol
SMILESCCc1c(C)sc2nc(NC(CC)CO)n3nc(-c4ccco4)nc3c12
InChIInChI=1S/C18H21N5O2S/c1-4-11(9-24)19-18-21-17-14(12(5-2)10(3)26-17)16-20-15(22-23(16)18)13-7-6-8-25-13/h6-8,11,24H,4-5,9H2,1-3H3,(H,19,21)
InChIKeySODADBGTBCKTSG-UHFFFAOYSA-N
MW371.47 g/mol
LogP3.65
Rot. Bonds6

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

2-[[12-ethyl-4-(furan-2-yl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]butan-1-ol (PubChem CID 42654087) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 2-[[12-ethyl-4-(furan-2-yl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2-[[12-ethyl-4-(furan-2-yl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]butan-1-ol
PubChem CID42654087
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name2-[[12-ethyl-4-(furan-2-yl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]butan-1-ol
SMILESCCc1c(C)sc2nc(NC(CC)CO)n3nc(-c4ccco4)nc3c12
InChIInChI=1S/C18H21N5O2S/c1-4-11(9-24)19-18-21-17-14(12(5-2)10(3)26-17)16-20-15(22-23(16)18)13-7-6-8-25-13/h6-8,11,24H,4-5,9H2,1-3H3,(H,19,21)
InChIKeySODADBGTBCKTSG-UHFFFAOYSA-N
XLogP3.65
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[12-ethyl-4-(furan-2-yl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]butan-1-ol?
The IUPAC name of 2-[[12-ethyl-4-(furan-2-yl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]butan-1-ol (CID 42654087) is 2-[[12-ethyl-4-(furan-2-yl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]butan-1-ol.
What is the SMILES notation for 2-[[12-ethyl-4-(furan-2-yl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]butan-1-ol?
The canonical SMILES for 2-[[12-ethyl-4-(furan-2-yl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]butan-1-ol is CCc1c(C)sc2nc(NC(CC)CO)n3nc(-c4ccco4)nc3c12.
What is the InChIKey of 2-[[12-ethyl-4-(furan-2-yl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]butan-1-ol?
The InChIKey is SODADBGTBCKTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-4-11(9-24)19-18-21-17-14(12(5-2)10(3)26-17)16-20-15(22-23(16)18)13-7-6-8-25-13/h6-8,11,24H,4-5,9H2,1-3H3,(H,19,21).
What are the key properties of 2-[[12-ethyl-4-(furan-2-yl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]butan-1-ol?
2-[[12-ethyl-4-(furan-2-yl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]butan-1-ol has a molecular weight of 371.47 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[12-ethyl-4-(furan-2-yl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]butan-1-ol is sourced from PubChem (CID 42654087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).