10-hydrazinyl-11-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C16H16N4O2S — CID 745654

IUPAC10-hydrazinyl-11-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCOc1ccc(-n2c(NN)nc3sc4c(c3c2=O)CCC4)cc1
InChIInChI=1S/C16H16N4O2S/c1-22-10-7-5-9(6-8-10)20-15(21)13-11-3-2-4-12(11)23-14(13)18-16(20)19-17/h5-8H,2-4,17H2,1H3,(H,18,19)
InChIKeyDQBXYGKEGDTYGY-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.23
Rot. Bonds3

About 10-hydrazinyl-11-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-hydrazinyl-11-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 745654) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 10-hydrazinyl-11-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-hydrazinyl-11-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID745654
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name10-hydrazinyl-11-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCOc1ccc(-n2c(NN)nc3sc4c(c3c2=O)CCC4)cc1
InChIInChI=1S/C16H16N4O2S/c1-22-10-7-5-9(6-8-10)20-15(21)13-11-3-2-4-12(11)23-14(13)18-16(20)19-17/h5-8H,2-4,17H2,1H3,(H,18,19)
InChIKeyDQBXYGKEGDTYGY-UHFFFAOYSA-N
XLogP2.23
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 746518
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CID 899013
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
3-(4-methoxyphenyl)-2-(methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 1068846
3-(4-methoxyphenyl)-2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
CID 690933
3-(4-methoxyphenyl)-2-(methylsulfanyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
CID 913216
2-((2-(dimethylamino)ethyl)amino)-3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one
CID 1848860
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
{[3-(4-methoxyphenyl)-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetonitrile
CID 3808452
{[3-(4-methoxyphenyl)-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetic acid
CID 1069511
4-(2-methoxyphenyl)-1-sulfanyl-7,8-dihydro-6H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 3152502

Frequently Asked Questions

What is the IUPAC name of 10-hydrazinyl-11-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-hydrazinyl-11-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 745654) is 10-hydrazinyl-11-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-hydrazinyl-11-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-hydrazinyl-11-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is COc1ccc(-n2c(NN)nc3sc4c(c3c2=O)CCC4)cc1.
What is the InChIKey of 10-hydrazinyl-11-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is DQBXYGKEGDTYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-22-10-7-5-9(6-8-10)20-15(21)13-11-3-2-4-12(11)23-14(13)18-16(20)19-17/h5-8H,2-4,17H2,1H3,(H,18,19).
What are the key properties of 10-hydrazinyl-11-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-hydrazinyl-11-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 328.40 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydrazinyl-11-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 745654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).