(7R,12E)-4-amino-7-(5-methylthiophen-2-yl)-12-[(5-methylthiophen-2-yl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile

C20H14N4O3S2 — CID 28922495

IUPAC(7R,12E)-4-amino-7-(5-methylthiophen-2-yl)-12-[(5-methylthiophen-2-yl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile
SMILESCc1ccc(/C=c2\c(=O)oc3n2-c2oc(N)nc2[C@H](c2ccc(C)s2)C=3C#N)s1
InChIInChI=1S/C20H14N4O3S2/c1-9-3-5-11(28-9)7-13-19(25)26-17-12(8-21)15(14-6-4-10(2)29-14)16-18(24(13)17)27-20(22)23-16/h3-7,15H,1-2H3,(H2,22,23)/b13-7+/t15-/m0/s1
InChIKeyOVCUWPLLBYLHPI-COSNYCCFSA-N
MW422.49 g/mol
LogP2.39
Rot. Bonds2

About (7R,12E)-4-amino-7-(5-methylthiophen-2-yl)-12-[(5-methylthiophen-2-yl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile

(7R,12E)-4-amino-7-(5-methylthiophen-2-yl)-12-[(5-methylthiophen-2-yl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile (PubChem CID 28922495) has the molecular formula C20H14N4O3S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is (7R,12E)-4-amino-7-(5-methylthiophen-2-yl)-12-[(5-methylthiophen-2-yl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile.

Molecular Properties

Compound Name(7R,12E)-4-amino-7-(5-methylthiophen-2-yl)-12-[(5-methylthiophen-2-yl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile
PubChem CID28922495
Molecular FormulaC20H14N4O3S2
Molecular Weight422.49 g/mol
Exact Mass422.05
IUPAC Name(7R,12E)-4-amino-7-(5-methylthiophen-2-yl)-12-[(5-methylthiophen-2-yl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile
SMILESCc1ccc(/C=c2\c(=O)oc3n2-c2oc(N)nc2[C@H](c2ccc(C)s2)C=3C#N)s1
InChIInChI=1S/C20H14N4O3S2/c1-9-3-5-11(28-9)7-13-19(25)26-17-12(8-21)15(14-6-4-10(2)29-14)16-18(24(13)17)27-20(22)23-16/h3-7,15H,1-2H3,(H2,22,23)/b13-7+/t15-/m0/s1
InChIKeyOVCUWPLLBYLHPI-COSNYCCFSA-N
XLogP2.39
TPSA110.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(7S,12E)-4-amino-7-(2,6-dichlorophenyl)-12-[(2,6-dichlorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile
CID 124541810
(7S,12E)-4-amino-7-(furan-2-yl)-12-(furan-2-ylmethylidene)-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile
CID 28977677
(12E)-4-amino-7-(5-bromo-2-fluorophenyl)-12-[(5-bromo-2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile
CID 17273850
(12E)-4-amino-7-(3-nitrophenyl)-12-[(3-nitrophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile
CID 17273799
(7S,12E)-4-amino-11-oxo-7-[3-(trifluoromethyl)phenyl]-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile
CID 124541821
(7R,12E)-4-amino-11-oxo-7-[3-(trifluoromethyl)phenyl]-12-[[3-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile
CID 124541822
ethyl (12E)-4-amino-11-oxo-7-pyridin-4-yl-12-(pyridin-4-ylmethylidene)-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate
CID 17273854
ethyl (7R,12E)-4-amino-12-benzylidene-11-oxo-7-phenyl-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate
CID 29093757
ethyl (12E)-4-amino-7-(2-fluorophenyl)-12-[(2-fluorophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate
CID 17273853
ethyl (7S,12E)-4-amino-7-(2-methoxyphenyl)-12-[(2-methoxyphenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate
CID 29093766
ethyl (7S,12E)-4-amino-11-oxo-7-(4-propan-2-ylphenyl)-12-[(4-propan-2-ylphenyl)methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate
CID 29093742
ethyl (12E)-4-amino-11-oxo-7-[2-(trifluoromethyl)phenyl]-12-[[2-(trifluoromethyl)phenyl]methylidene]-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carboxylate
CID 17273859

Frequently Asked Questions

What is the IUPAC name of (7R,12E)-4-amino-7-(5-methylthiophen-2-yl)-12-[(5-methylthiophen-2-yl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile?
The IUPAC name of (7R,12E)-4-amino-7-(5-methylthiophen-2-yl)-12-[(5-methylthiophen-2-yl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile (CID 28922495) is (7R,12E)-4-amino-7-(5-methylthiophen-2-yl)-12-[(5-methylthiophen-2-yl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile.
What is the SMILES notation for (7R,12E)-4-amino-7-(5-methylthiophen-2-yl)-12-[(5-methylthiophen-2-yl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile?
The canonical SMILES for (7R,12E)-4-amino-7-(5-methylthiophen-2-yl)-12-[(5-methylthiophen-2-yl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile is Cc1ccc(/C=c2\c(=O)oc3n2-c2oc(N)nc2[C@H](c2ccc(C)s2)C=3C#N)s1.
What is the InChIKey of (7R,12E)-4-amino-7-(5-methylthiophen-2-yl)-12-[(5-methylthiophen-2-yl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile?
The InChIKey is OVCUWPLLBYLHPI-COSNYCCFSA-N. The full InChI is InChI=1S/C20H14N4O3S2/c1-9-3-5-11(28-9)7-13-19(25)26-17-12(8-21)15(14-6-4-10(2)29-14)16-18(24(13)17)27-20(22)23-16/h3-7,15H,1-2H3,(H2,22,23)/b13-7+/t15-/m0/s1.
What are the key properties of (7R,12E)-4-amino-7-(5-methylthiophen-2-yl)-12-[(5-methylthiophen-2-yl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile?
(7R,12E)-4-amino-7-(5-methylthiophen-2-yl)-12-[(5-methylthiophen-2-yl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile has a molecular weight of 422.49 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,12E)-4-amino-7-(5-methylthiophen-2-yl)-12-[(5-methylthiophen-2-yl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile is sourced from PubChem (CID 28922495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).