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

C19H17N5O2S — CID 54582942

IUPAC5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-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(-c4ccc(OC)cc4)cnc3c12
InChIInChI=1S/C19H17N5O2S/c1-11(2)8-20-17-14-15-16(27-18(14)22-9-21-17)19(25)24(10-23-15)12-4-6-13(26-3)7-5-12/h4-7,9-10H,1,8H2,2-3H3,(H,20,21,22)
InChIKeyMTWUOOXRRZRVAE-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.39
Rot. Bonds5

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

5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-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 54582942) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-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 Name5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID54582942
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-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(-c4ccc(OC)cc4)cnc3c12
InChIInChI=1S/C19H17N5O2S/c1-11(2)8-20-17-14-15-16(27-18(14)22-9-21-17)19(25)24(10-23-15)12-4-6-13(26-3)7-5-12/h4-7,9-10H,1,8H2,2-3H3,(H,20,21,22)
InChIKeyMTWUOOXRRZRVAE-UHFFFAOYSA-N
XLogP3.39
TPSA81.93 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 ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-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 5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 54582942) is 5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-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 5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-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 5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-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(-c4ccc(OC)cc4)cnc3c12.
What is the InChIKey of 5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-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 MTWUOOXRRZRVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-11(2)8-20-17-14-15-16(27-18(14)22-9-21-17)19(25)24(10-23-15)12-4-6-13(26-3)7-5-12/h4-7,9-10H,1,8H2,2-3H3,(H,20,21,22).
What are the key properties of 5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-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 379.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-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 54582942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).