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

C19H17N5O2S — CID 39308130

IUPAC12-ethyl-4-(furan-2-yl)-N-(furan-2-ylmethyl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESCCc1c(C)sc2nc(NCc3ccco3)n3nc(-c4ccco4)nc3c12
InChIInChI=1S/C19H17N5O2S/c1-3-13-11(2)27-18-15(13)17-21-16(14-7-5-9-26-14)23-24(17)19(22-18)20-10-12-6-4-8-25-12/h4-9H,3,10H2,1-2H3,(H,20,22)
InChIKeyRVGASGREYHOVAA-UHFFFAOYSA-N
MW379.45 g/mol
LogP4.67
Rot. Bonds5

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

12-ethyl-4-(furan-2-yl)-N-(furan-2-ylmethyl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 39308130) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is 12-ethyl-4-(furan-2-yl)-N-(furan-2-ylmethyl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

Compound Name12-ethyl-4-(furan-2-yl)-N-(furan-2-ylmethyl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
PubChem CID39308130
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name12-ethyl-4-(furan-2-yl)-N-(furan-2-ylmethyl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESCCc1c(C)sc2nc(NCc3ccco3)n3nc(-c4ccco4)nc3c12
InChIInChI=1S/C19H17N5O2S/c1-3-13-11(2)27-18-15(13)17-21-16(14-7-5-9-26-14)23-24(17)19(22-18)20-10-12-6-4-8-25-12/h4-9H,3,10H2,1-2H3,(H,20,22)
InChIKeyRVGASGREYHOVAA-UHFFFAOYSA-N
XLogP4.67
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-4-(furan-2-yl)-N-(furan-2-ylmethyl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The IUPAC name of 12-ethyl-4-(furan-2-yl)-N-(furan-2-ylmethyl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 39308130) is 12-ethyl-4-(furan-2-yl)-N-(furan-2-ylmethyl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.
What is the SMILES notation for 12-ethyl-4-(furan-2-yl)-N-(furan-2-ylmethyl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The canonical SMILES for 12-ethyl-4-(furan-2-yl)-N-(furan-2-ylmethyl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is CCc1c(C)sc2nc(NCc3ccco3)n3nc(-c4ccco4)nc3c12.
What is the InChIKey of 12-ethyl-4-(furan-2-yl)-N-(furan-2-ylmethyl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The InChIKey is RVGASGREYHOVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-3-13-11(2)27-18-15(13)17-21-16(14-7-5-9-26-14)23-24(17)19(22-18)20-10-12-6-4-8-25-12/h4-9H,3,10H2,1-2H3,(H,20,22).
What are the key properties of 12-ethyl-4-(furan-2-yl)-N-(furan-2-ylmethyl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
12-ethyl-4-(furan-2-yl)-N-(furan-2-ylmethyl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 379.45 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-4-(furan-2-yl)-N-(furan-2-ylmethyl)-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 39308130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).