3-(4-methoxyanilino)-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C21H21N5O2S — CID 1288687

IUPAC3-(4-methoxyanilino)-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESC=CCn1c(=O)c2c3c(sc2n2c(Nc4ccc(OC)cc4)nnc12)CCCC3
InChIInChI=1S/C21H21N5O2S/c1-3-12-25-18(27)17-15-6-4-5-7-16(15)29-19(17)26-20(23-24-21(25)26)22-13-8-10-14(28-2)11-9-13/h3,8-11H,1,4-7,12H2,2H3,(H,22,23)
InChIKeyUBKYVILFDKCSDL-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.92
Rot. Bonds5

About 3-(4-methoxyanilino)-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

3-(4-methoxyanilino)-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (PubChem CID 1288687) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 3-(4-methoxyanilino)-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

Molecular Properties

Compound Name3-(4-methoxyanilino)-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
PubChem CID1288687
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name3-(4-methoxyanilino)-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESC=CCn1c(=O)c2c3c(sc2n2c(Nc4ccc(OC)cc4)nnc12)CCCC3
InChIInChI=1S/C21H21N5O2S/c1-3-12-25-18(27)17-15-6-4-5-7-16(15)29-19(17)26-20(23-24-21(25)26)22-13-8-10-14(28-2)11-9-13/h3,8-11H,1,4-7,12H2,2H3,(H,22,23)
InChIKeyUBKYVILFDKCSDL-UHFFFAOYSA-N
XLogP3.92
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(ethylsulfanyl)-4-(4-methoxyphenyl)-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 1361981
4-(4-methoxyphenyl)-7-(propan-2-yl)-1-(propan-2-ylsulfanyl)-6,9-dihydro-7H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 3811055
7-(2-Methoxyphenyl)-3-prop-2-enylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
CID 659420
Ethyl 4-[(4-allyl-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)amino]benzoate
CID 1177919
5-allyl-8-[(4-methoxyphenyl)amino]-2,3-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-4(5H)-one
CID 1178243
4-allyl-1-anilino-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 1190011
1-mercapto-4-(4-methoxyphenyl)-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 2880231
1-[(4-isopropoxybenzyl)thio]-4-methyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 2959809
4-(4-methoxyphenyl)-1-[(3-methylbutyl)sulfanyl]-7-(propan-2-yl)-6,9-dihydro-7H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 3284348
methyl {[4-(4-methoxyphenyl)-5-oxo-4,5,7,8,9,10-hexahydro-6H-cyclohepta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]sulfanyl}acetate
CID 658947
4-(4-methoxyphenyl)-7-(propan-2-yl)-1-(propylsulfanyl)-6,9-dihydro-7H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 2936611
13-Tert-butyl-7-(4-methoxyphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 137656017

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyanilino)-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The IUPAC name of 3-(4-methoxyanilino)-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (CID 1288687) is 3-(4-methoxyanilino)-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.
What is the SMILES notation for 3-(4-methoxyanilino)-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The canonical SMILES for 3-(4-methoxyanilino)-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is C=CCn1c(=O)c2c3c(sc2n2c(Nc4ccc(OC)cc4)nnc12)CCCC3.
What is the InChIKey of 3-(4-methoxyanilino)-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The InChIKey is UBKYVILFDKCSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-3-12-25-18(27)17-15-6-4-5-7-16(15)29-19(17)26-20(23-24-21(25)26)22-13-8-10-14(28-2)11-9-13/h3,8-11H,1,4-7,12H2,2H3,(H,22,23).
What are the key properties of 3-(4-methoxyanilino)-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
3-(4-methoxyanilino)-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one has a molecular weight of 407.50 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyanilino)-7-prop-2-enyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is sourced from PubChem (CID 1288687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).