13-(2-methylprop-2-enylamino)-5-pyridin-4-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C17H14N6OS — CID 54580945

IUPAC13-(2-methylprop-2-enylamino)-5-pyridin-4-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC=C(C)CNc1ncnc2sc3c(=O)n(-c4ccncc4)cnc3c12
InChIInChI=1S/C17H14N6OS/c1-10(2)7-19-15-12-13-14(25-16(12)21-8-20-15)17(24)23(9-22-13)11-3-5-18-6-4-11/h3-6,8-9H,1,7H2,2H3,(H,19,20,21)
InChIKeyJKQZJXLBDNOXFC-UHFFFAOYSA-N
MW350.41 g/mol
LogP2.77
Rot. Bonds4

About 13-(2-methylprop-2-enylamino)-5-pyridin-4-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

13-(2-methylprop-2-enylamino)-5-pyridin-4-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 54580945) has the molecular formula C17H14N6OS and a molecular weight of 350.41 g/mol. Its IUPAC name is 13-(2-methylprop-2-enylamino)-5-pyridin-4-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name13-(2-methylprop-2-enylamino)-5-pyridin-4-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID54580945
Molecular FormulaC17H14N6OS
Molecular Weight350.41 g/mol
Exact Mass350.09
IUPAC Name13-(2-methylprop-2-enylamino)-5-pyridin-4-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESC=C(C)CNc1ncnc2sc3c(=O)n(-c4ccncc4)cnc3c12
InChIInChI=1S/C17H14N6OS/c1-10(2)7-19-15-12-13-14(25-16(12)21-8-20-15)17(24)23(9-22-13)11-3-5-18-6-4-11/h3-6,8-9H,1,7H2,2H3,(H,19,20,21)
InChIKeyJKQZJXLBDNOXFC-UHFFFAOYSA-N
XLogP2.77
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 13-(2-methylprop-2-enylamino)-5-pyridin-4-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Related Compounds

A-794282
CID 11530404
Pmid20346665C24
CID 46866191
Pmid20346665C27
CID 46866192
5-(4-Bromophenyl)-13-(dimethylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23634170
5-(4-Chlorophenyl)-13-(dimethylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23634174
5-(4-Methylphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54585405
13-(Dimethylamino)-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 57559287
2,5-dimethyl-4-(4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 4137406
9-dimethylamino-3-benzyl-3H-5-thia-1,3,6-triazafluoren-4-one
CID 657896
9-(dimethylamino)-3-phenylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one
CID 699222
9-(dimethylamino)-3-(4-methylphenyl)pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one
CID 744275
2,5-dimethyl-4-piperidin-1-yl-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 4557525

Frequently Asked Questions

What is the IUPAC name of 13-(2-methylprop-2-enylamino)-5-pyridin-4-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 13-(2-methylprop-2-enylamino)-5-pyridin-4-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 54580945) is 13-(2-methylprop-2-enylamino)-5-pyridin-4-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 13-(2-methylprop-2-enylamino)-5-pyridin-4-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 13-(2-methylprop-2-enylamino)-5-pyridin-4-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccncc4)cnc3c12.
What is the InChIKey of 13-(2-methylprop-2-enylamino)-5-pyridin-4-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is JKQZJXLBDNOXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6OS/c1-10(2)7-19-15-12-13-14(25-16(12)21-8-20-15)17(24)23(9-22-13)11-3-5-18-6-4-11/h3-6,8-9H,1,7H2,2H3,(H,19,20,21).
What are the key properties of 13-(2-methylprop-2-enylamino)-5-pyridin-4-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
13-(2-methylprop-2-enylamino)-5-pyridin-4-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 350.41 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-methylprop-2-enylamino)-5-pyridin-4-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 54580945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).