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]ethanol

C16H17N5O2S — CID 39337993

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]ethanol
SMILESCCc1c(C)sc2nc(NCCO)n3nc(-c4ccco4)nc3c12
InChIInChI=1S/C16H17N5O2S/c1-3-10-9(2)24-15-12(10)14-18-13(11-5-4-8-23-11)20-21(14)16(19-15)17-6-7-22/h4-5,8,22H,3,6-7H2,1-2H3,(H,17,19)
InChIKeyPZPXXKYFXJNAIB-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.87
Rot. Bonds5

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]ethanol

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]ethanol (PubChem CID 39337993) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 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]ethanol.

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]ethanol
PubChem CID39337993
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
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]ethanol
SMILESCCc1c(C)sc2nc(NCCO)n3nc(-c4ccco4)nc3c12
InChIInChI=1S/C16H17N5O2S/c1-3-10-9(2)24-15-12(10)14-18-13(11-5-4-8-23-11)20-21(14)16(19-15)17-6-7-22/h4-5,8,22H,3,6-7H2,1-2H3,(H,17,19)
InChIKeyPZPXXKYFXJNAIB-UHFFFAOYSA-N
XLogP2.87
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.87
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]ethanol 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]ethanol?
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]ethanol (CID 39337993) 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]ethanol.
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]ethanol?
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]ethanol is CCc1c(C)sc2nc(NCCO)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]ethanol?
The InChIKey is PZPXXKYFXJNAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-3-10-9(2)24-15-12(10)14-18-13(11-5-4-8-23-11)20-21(14)16(19-15)17-6-7-22/h4-5,8,22H,3,6-7H2,1-2H3,(H,17,19).
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]ethanol?
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]ethanol has a molecular weight of 343.41 g/mol, XLogP of 2.87, 5 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]ethanol is sourced from PubChem (CID 39337993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).