10-[[[(3R)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C19H21N3O4S2 — CID 26039384

IUPAC10-[[[(3R)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1[nH]c(CN(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)nc2sc3c(c12)CCC3
InChIInChI=1S/C19H21N3O4S2/c23-18-17-14-4-1-5-15(14)27-19(17)21-16(20-18)10-22(9-13-3-2-7-26-13)12-6-8-28(24,25)11-12/h2-3,7,12H,1,4-6,8-11H2,(H,20,21,23)/t12-/m1/s1
InChIKeyVDTUGLOSGZXDOX-GFCCVEGCSA-N
MW419.53 g/mol
LogP2.26
Rot. Bonds5

About 10-[[[(3R)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[[[(3R)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 26039384) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 10-[[[(3R)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[[[(3R)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID26039384
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC Name10-[[[(3R)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1[nH]c(CN(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)nc2sc3c(c12)CCC3
InChIInChI=1S/C19H21N3O4S2/c23-18-17-14-4-1-5-15(14)27-19(17)21-16(20-18)10-22(9-13-3-2-7-26-13)12-6-8-28(24,25)11-12/h2-3,7,12H,1,4-6,8-11H2,(H,20,21,23)/t12-/m1/s1
InChIKeyVDTUGLOSGZXDOX-GFCCVEGCSA-N
XLogP2.26
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 10-[[[(3R)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Related Compounds

10-[[cyclohexyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183787
2-[(N-methylanilino)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2697513
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 26008450
10-[[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 135432025
N-(furan-2-ylmethyl)-1,1-dioxo-N-(quinolin-8-ylmethyl)thiolan-3-amine
CID 18154589
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 26933225
10-[[(2-chlorophenyl)methyl-methylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 40630775
4-[[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]methyl]benzonitrile
CID 42919726
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)formamide
CID 99976891
N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]methanesulfonamide
CID 650201
2-[[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8784962
2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46015917

Frequently Asked Questions

What is the IUPAC name of 10-[[[(3R)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[[[(3R)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 26039384) is 10-[[[(3R)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[[[(3R)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[[[(3R)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is O=c1[nH]c(CN(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)nc2sc3c(c12)CCC3.
What is the InChIKey of 10-[[[(3R)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is VDTUGLOSGZXDOX-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c23-18-17-14-4-1-5-15(14)27-19(17)21-16(20-18)10-22(9-13-3-2-7-26-13)12-6-8-28(24,25)11-12/h2-3,7,12H,1,4-6,8-11H2,(H,20,21,23)/t12-/m1/s1.
What are the key properties of 10-[[[(3R)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[[[(3R)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 419.53 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[[(3R)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 26039384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).