1-[[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]propan-2-ol

C17H19N5O2S — CID 42654646

IUPAC1-[[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]propan-2-ol
SMILESCCc1c(C)sc2nc(NCC(C)O)n3nc(-c4ccco4)nc3c12
InChIInChI=1S/C17H19N5O2S/c1-4-11-10(3)25-16-13(11)15-19-14(12-6-5-7-24-12)21-22(15)17(20-16)18-8-9(2)23/h5-7,9,23H,4,8H2,1-3H3,(H,18,20)
InChIKeyDNZKUXSQAXZIQB-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.26
Rot. Bonds5

About 1-[[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]propan-2-ol

1-[[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]propan-2-ol (PubChem CID 42654646) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 1-[[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]propan-2-ol.

Molecular Properties

Compound Name1-[[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]propan-2-ol
PubChem CID42654646
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name1-[[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]propan-2-ol
SMILESCCc1c(C)sc2nc(NCC(C)O)n3nc(-c4ccco4)nc3c12
InChIInChI=1S/C17H19N5O2S/c1-4-11-10(3)25-16-13(11)15-19-14(12-6-5-7-24-12)21-22(15)17(20-16)18-8-9(2)23/h5-7,9,23H,4,8H2,1-3H3,(H,18,20)
InChIKeyDNZKUXSQAXZIQB-UHFFFAOYSA-N
XLogP3.26
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[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]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[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]propan-2-ol?
The IUPAC name of 1-[[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]propan-2-ol (CID 42654646) is 1-[[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]propan-2-ol.
What is the SMILES notation for 1-[[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]propan-2-ol?
The canonical SMILES for 1-[[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]propan-2-ol is CCc1c(C)sc2nc(NCC(C)O)n3nc(-c4ccco4)nc3c12.
What is the InChIKey of 1-[[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]propan-2-ol?
The InChIKey is DNZKUXSQAXZIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-4-11-10(3)25-16-13(11)15-19-14(12-6-5-7-24-12)21-22(15)17(20-16)18-8-9(2)23/h5-7,9,23H,4,8H2,1-3H3,(H,18,20).
What are the key properties of 1-[[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]propan-2-ol?
1-[[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]propan-2-ol has a molecular weight of 357.44 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[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]propan-2-ol is sourced from PubChem (CID 42654646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).