N'-[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]benzohydrazide

C23H20N4O3S — CID 1130123

IUPACN'-[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]benzohydrazide
SMILESCOc1ccc(-n2c(NNC(=O)c3ccccc3)nc3sc4c(c3c2=O)CCC4)cc1
InChIInChI=1S/C23H20N4O3S/c1-30-16-12-10-15(11-13-16)27-22(29)19-17-8-5-9-18(17)31-21(19)24-23(27)26-25-20(28)14-6-3-2-4-7-14/h2-4,6-7,10-13H,5,8-9H2,1H3,(H,24,26)(H,25,28)
InChIKeyVKSJQOKPQJAKAE-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.70
Rot. Bonds5

About N'-[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]benzohydrazide

N'-[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]benzohydrazide (PubChem CID 1130123) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is N'-[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]benzohydrazide.

Molecular Properties

Compound NameN'-[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]benzohydrazide
PubChem CID1130123
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC NameN'-[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]benzohydrazide
SMILESCOc1ccc(-n2c(NNC(=O)c3ccccc3)nc3sc4c(c3c2=O)CCC4)cc1
InChIInChI=1S/C23H20N4O3S/c1-30-16-12-10-15(11-13-16)27-22(29)19-17-8-5-9-18(17)31-21(19)24-23(27)26-25-20(28)14-6-3-2-4-7-14/h2-4,6-7,10-13H,5,8-9H2,1H3,(H,24,26)(H,25,28)
InChIKeyVKSJQOKPQJAKAE-UHFFFAOYSA-N
XLogP3.70
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzohydrazide
CID 1212200
ethyl N-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]carbamate
CID 24829188
3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2060042
N-[2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]benzamide
CID 16569576
methyl (2S)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanoate
CID 8663143
N-(4-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1384585
3-(4-methoxyphenyl)-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1069499
3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2680466
(2R)-2-[[4-(4-methoxyphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]propanamide
CID 2545326
N'-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)benzohydrazide
CID 3776003
11-(4-methoxyphenyl)-10-(3-methylbutylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1352343
4-(3-methoxyphenyl)-5-phenacylsulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 2364739

Frequently Asked Questions

What is the IUPAC name of N'-[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]benzohydrazide?
The IUPAC name of N'-[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]benzohydrazide (CID 1130123) is N'-[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]benzohydrazide.
What is the SMILES notation for N'-[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]benzohydrazide?
The canonical SMILES for N'-[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]benzohydrazide is COc1ccc(-n2c(NNC(=O)c3ccccc3)nc3sc4c(c3c2=O)CCC4)cc1.
What is the InChIKey of N'-[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]benzohydrazide?
The InChIKey is VKSJQOKPQJAKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-30-16-12-10-15(11-13-16)27-22(29)19-17-8-5-9-18(17)31-21(19)24-23(27)26-25-20(28)14-6-3-2-4-7-14/h2-4,6-7,10-13H,5,8-9H2,1H3,(H,24,26)(H,25,28).
What are the key properties of N'-[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]benzohydrazide?
N'-[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]benzohydrazide has a molecular weight of 432.51 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]benzohydrazide is sourced from PubChem (CID 1130123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).