12-amino-10-naphthalen-1-yl-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile

C20H14N4O2S — CID 175736106

IUPAC12-amino-10-naphthalen-1-yl-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile
SMILESN#CC1=C(N)Oc2nc3n(c(=O)c2C1c1cccc2ccccc12)CCS3
InChIInChI=1S/C20H14N4O2S/c21-10-14-15(13-7-3-5-11-4-1-2-6-12(11)13)16-18(26-17(14)22)23-20-24(19(16)25)8-9-27-20/h1-7,15H,8-9,22H2
InChIKeyAIWALWAFNNBBJJ-UHFFFAOYSA-N
MW374.43 g/mol
LogP2.72
Rot. Bonds1

About 12-amino-10-naphthalen-1-yl-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile

12-amino-10-naphthalen-1-yl-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile (PubChem CID 175736106) has the molecular formula C20H14N4O2S and a molecular weight of 374.43 g/mol. Its IUPAC name is 12-amino-10-naphthalen-1-yl-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile.

Molecular Properties

Compound Name12-amino-10-naphthalen-1-yl-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile
PubChem CID175736106
Molecular FormulaC20H14N4O2S
Molecular Weight374.43 g/mol
Exact Mass374.08
IUPAC Name12-amino-10-naphthalen-1-yl-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile
SMILESN#CC1=C(N)Oc2nc3n(c(=O)c2C1c1cccc2ccccc12)CCS3
InChIInChI=1S/C20H14N4O2S/c21-10-14-15(13-7-3-5-11-4-1-2-6-12(11)13)16-18(26-17(14)22)23-20-24(19(16)25)8-9-27-20/h1-7,15H,8-9,22H2
InChIKeyAIWALWAFNNBBJJ-UHFFFAOYSA-N
XLogP2.72
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 12-amino-10-naphthalen-1-yl-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile?
The IUPAC name of 12-amino-10-naphthalen-1-yl-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile (CID 175736106) is 12-amino-10-naphthalen-1-yl-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile.
What is the SMILES notation for 12-amino-10-naphthalen-1-yl-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile?
The canonical SMILES for 12-amino-10-naphthalen-1-yl-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile is N#CC1=C(N)Oc2nc3n(c(=O)c2C1c1cccc2ccccc12)CCS3.
What is the InChIKey of 12-amino-10-naphthalen-1-yl-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile?
The InChIKey is AIWALWAFNNBBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2S/c21-10-14-15(13-7-3-5-11-4-1-2-6-12(11)13)16-18(26-17(14)22)23-20-24(19(16)25)8-9-27-20/h1-7,15H,8-9,22H2.
What are the key properties of 12-amino-10-naphthalen-1-yl-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile?
12-amino-10-naphthalen-1-yl-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile has a molecular weight of 374.43 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-10-naphthalen-1-yl-8-oxo-13-oxa-4-thia-2,7-diazatricyclo[7.4.0.03,7]trideca-1(9),2,11-triene-11-carbonitrile is sourced from PubChem (CID 175736106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).