7-(2-methoxyphenyl)-3-sulfanylidene-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),5,10(14)-trien-8-one

C17H14N4O2S2 — CID 3152502

IUPAC7-(2-methoxyphenyl)-3-sulfanylidene-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),5,10(14)-trien-8-one
SMILESCOc1ccccc1-n1c(=O)c2c3c(sc2n2c(=S)[nH]nc12)CCC3
InChIInChI=1S/C17H14N4O2S2/c1-23-11-7-3-2-6-10(11)20-14(22)13-9-5-4-8-12(9)25-15(13)21-16(20)18-19-17(21)24/h2-3,6-7H,4-5,8H2,1H3,(H,19,24)
InChIKeyTVIXPNHUXDUSQH-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.25
Rot. Bonds2

About 7-(2-methoxyphenyl)-3-sulfanylidene-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),5,10(14)-trien-8-one

7-(2-methoxyphenyl)-3-sulfanylidene-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),5,10(14)-trien-8-one (PubChem CID 3152502) has the molecular formula C17H14N4O2S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 7-(2-methoxyphenyl)-3-sulfanylidene-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),5,10(14)-trien-8-one.

Molecular Properties

Compound Name7-(2-methoxyphenyl)-3-sulfanylidene-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),5,10(14)-trien-8-one
PubChem CID3152502
Molecular FormulaC17H14N4O2S2
Molecular Weight370.46 g/mol
Exact Mass370.06
IUPAC Name7-(2-methoxyphenyl)-3-sulfanylidene-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),5,10(14)-trien-8-one
SMILESCOc1ccccc1-n1c(=O)c2c3c(sc2n2c(=S)[nH]nc12)CCC3
InChIInChI=1S/C17H14N4O2S2/c1-23-11-7-3-2-6-10(11)20-14(22)13-9-5-4-8-12(9)25-15(13)21-16(20)18-19-17(21)24/h2-3,6-7H,4-5,8H2,1H3,(H,19,24)
InChIKeyTVIXPNHUXDUSQH-UHFFFAOYSA-N
XLogP3.25
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-(2-methoxyphenyl)-3-sulfanylidene-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),5,10(14)-trien-8-one with MolForge

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Related Compounds

11-Amino-10-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 10073508
1-Mercapto-4-(4-methoxy-phenyl)-7,8-dihydro-4H,6H-9-thia-2,3,4,9b-tetraaza-cyclopenta[b]-as-indace n-5-one
CID 1905936
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
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
7-Isopropyl-1-mercapto-4-(4-methoxy-phenyl)-6,9-dihydro-4H,7H-8-oxa-10-thia-2,3,4,10b-tetraaza-cycl openta[a]fluoren-5-one
CID 3549834
2-{[3-(2-methoxyphenyl)-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide
CID 1394760
1-(isopropylthio)-4-(2-methoxyphenyl)-7,8-dihydro-4H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(6H)-one
CID 659091
4-(2-methoxyphenyl)-1-(propylsulfanyl)-7,8-dihydro-6H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 659208
4-(2-methoxyphenyl)-1-(methylsulfanyl)-7,8-dihydro-6H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 659283
2-Hydrazino-3-(4-methoxyphenyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-D]pyrimidin-4-one
CID 745654
1-(ethylsulfanyl)-4-(2-methoxyphenyl)-7,8-dihydro-6H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 1213183
4-(2-methoxyphenyl)-7,8-dihydro-4H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(6H)-one
CID 705811

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyphenyl)-3-sulfanylidene-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),5,10(14)-trien-8-one?
The IUPAC name of 7-(2-methoxyphenyl)-3-sulfanylidene-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),5,10(14)-trien-8-one (CID 3152502) is 7-(2-methoxyphenyl)-3-sulfanylidene-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),5,10(14)-trien-8-one.
What is the SMILES notation for 7-(2-methoxyphenyl)-3-sulfanylidene-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),5,10(14)-trien-8-one?
The canonical SMILES for 7-(2-methoxyphenyl)-3-sulfanylidene-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),5,10(14)-trien-8-one is COc1ccccc1-n1c(=O)c2c3c(sc2n2c(=S)[nH]nc12)CCC3.
What is the InChIKey of 7-(2-methoxyphenyl)-3-sulfanylidene-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),5,10(14)-trien-8-one?
The InChIKey is TVIXPNHUXDUSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S2/c1-23-11-7-3-2-6-10(11)20-14(22)13-9-5-4-8-12(9)25-15(13)21-16(20)18-19-17(21)24/h2-3,6-7H,4-5,8H2,1H3,(H,19,24).
What are the key properties of 7-(2-methoxyphenyl)-3-sulfanylidene-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),5,10(14)-trien-8-one?
7-(2-methoxyphenyl)-3-sulfanylidene-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),5,10(14)-trien-8-one has a molecular weight of 370.46 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyphenyl)-3-sulfanylidene-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),5,10(14)-trien-8-one is sourced from PubChem (CID 3152502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).