3-[[7-(N'-diazenylcarbamimidoyl)thieno[3,2-c]quinolin-4-yl]amino]-N-(2-imino-4-oxopentyl)benzamide

C24H22N8O2S — CID 136635962

IUPAC3-[[7-(N'-diazenylcarbamimidoyl)thieno[3,2-c]quinolin-4-yl]amino]-N-(2-imino-4-oxopentyl)benzamide
SMILES[H]/N=N/N=C(N)c1ccc2c(c1)nc(Nc1cccc(C(=O)NC/C(CC(C)=O)=N/[H])c1)c1ccsc12
InChIInChI=1S/C24H22N8O2S/c1-13(33)9-16(25)12-28-24(34)15-3-2-4-17(10-15)29-23-19-7-8-35-21(19)18-6-5-14(11-20(18)30-23)22(26)31-32-27/h2-8,10-11,25H,9,12H2,1H3,(H,28,34)(H,29,30)(H3,26,27,31)/b25-16+
InChIKeyGXLHQOYDGIRGIT-PCLIKHOPSA-N
MW486.56 g/mol
LogP4.57
Rot. Bonds9

About 3-[[7-(N'-diazenylcarbamimidoyl)thieno[3,2-c]quinolin-4-yl]amino]-N-(2-imino-4-oxopentyl)benzamide

3-[[7-(N'-diazenylcarbamimidoyl)thieno[3,2-c]quinolin-4-yl]amino]-N-(2-imino-4-oxopentyl)benzamide (PubChem CID 136635962) has the molecular formula C24H22N8O2S and a molecular weight of 486.56 g/mol. Its IUPAC name is 3-[[7-(N'-diazenylcarbamimidoyl)thieno[3,2-c]quinolin-4-yl]amino]-N-(2-imino-4-oxopentyl)benzamide.

Molecular Properties

Compound Name3-[[7-(N'-diazenylcarbamimidoyl)thieno[3,2-c]quinolin-4-yl]amino]-N-(2-imino-4-oxopentyl)benzamide
PubChem CID136635962
Molecular FormulaC24H22N8O2S
Molecular Weight486.56 g/mol
Exact Mass486.16
IUPAC Name3-[[7-(N'-diazenylcarbamimidoyl)thieno[3,2-c]quinolin-4-yl]amino]-N-(2-imino-4-oxopentyl)benzamide
SMILES[H]/N=N/N=C(N)c1ccc2c(c1)nc(Nc1cccc(C(=O)NC/C(CC(C)=O)=N/[H])c1)c1ccsc12
InChIInChI=1S/C24H22N8O2S/c1-13(33)9-16(25)12-28-24(34)15-3-2-4-17(10-15)29-23-19-7-8-35-21(19)18-6-5-14(11-20(18)30-23)22(26)31-32-27/h2-8,10-11,25H,9,12H2,1H3,(H,28,34)(H,29,30)(H3,26,27,31)/b25-16+
InChIKeyGXLHQOYDGIRGIT-PCLIKHOPSA-N
XLogP4.57
TPSA169.53 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 54.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-amino-4-(3-formylanilino)thieno[3,2-c]quinoline-7-carboximidamide
CID 143638398
[[amino-[4-(3,5-difluoroanilino)thieno[3,2-c]quinolin-7-yl]methylidene]hydrazinylidene]azanium
CID 147805675
N,N'-diamino-4-(3-bromoanilino)thieno[3,2-c]quinoline-7-carboximidamide
CID 143638444
N'-amino-4-(2-hydroxyethylamino)thieno[3,2-c]quinoline-7-carboximidamide
CID 143858026
ethyl 3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoate;3-[[7-(4H-triazol-5-yl)thieno[3,2-c]quinolin-4-yl]amino]benzoic acid
CID 159820924
5-(4-chloro-3-fluoroanilino)-N'-diazenylbenzo[c][2,6]naphthyridine-8-carboximidamide
CID 137124950
5-(3-chloroanilino)-N-prop-2-ynylbenzo[c][2,6]naphthyridine-8-carboxamide
CID 164616625
3-acetamido-N-(2-amino-2-oxoethyl)benzamide
CID 47116875
3-[[7-[(Z)-N-aminocarbamohydrazonoyl]thieno[3,2-c]quinolin-5-ium-4-yl]amino]-N-methylbenzamide
CID 143638436
1-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(3-fluoroanilino)thieno[3,2-c]quinolin-7-yl]butan-2-one
CID 159513553
3-(acridin-9-ylamino)-N-[2-[[3-(acridin-9-ylamino)benzoyl]amino]ethyl]benzamide
CID 5088765
3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-N-(2-oxopropyl)benzamide
CID 164624853

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(N'-diazenylcarbamimidoyl)thieno[3,2-c]quinolin-4-yl]amino]-N-(2-imino-4-oxopentyl)benzamide?
The IUPAC name of 3-[[7-(N'-diazenylcarbamimidoyl)thieno[3,2-c]quinolin-4-yl]amino]-N-(2-imino-4-oxopentyl)benzamide (CID 136635962) is 3-[[7-(N'-diazenylcarbamimidoyl)thieno[3,2-c]quinolin-4-yl]amino]-N-(2-imino-4-oxopentyl)benzamide.
What is the SMILES notation for 3-[[7-(N'-diazenylcarbamimidoyl)thieno[3,2-c]quinolin-4-yl]amino]-N-(2-imino-4-oxopentyl)benzamide?
The canonical SMILES for 3-[[7-(N'-diazenylcarbamimidoyl)thieno[3,2-c]quinolin-4-yl]amino]-N-(2-imino-4-oxopentyl)benzamide is [H]/N=N/N=C(N)c1ccc2c(c1)nc(Nc1cccc(C(=O)NC/C(CC(C)=O)=N/[H])c1)c1ccsc12.
What is the InChIKey of 3-[[7-(N'-diazenylcarbamimidoyl)thieno[3,2-c]quinolin-4-yl]amino]-N-(2-imino-4-oxopentyl)benzamide?
The InChIKey is GXLHQOYDGIRGIT-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H22N8O2S/c1-13(33)9-16(25)12-28-24(34)15-3-2-4-17(10-15)29-23-19-7-8-35-21(19)18-6-5-14(11-20(18)30-23)22(26)31-32-27/h2-8,10-11,25H,9,12H2,1H3,(H,28,34)(H,29,30)(H3,26,27,31)/b25-16+.
What are the key properties of 3-[[7-(N'-diazenylcarbamimidoyl)thieno[3,2-c]quinolin-4-yl]amino]-N-(2-imino-4-oxopentyl)benzamide?
3-[[7-(N'-diazenylcarbamimidoyl)thieno[3,2-c]quinolin-4-yl]amino]-N-(2-imino-4-oxopentyl)benzamide has a molecular weight of 486.56 g/mol, XLogP of 4.57, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(N'-diazenylcarbamimidoyl)thieno[3,2-c]quinolin-4-yl]amino]-N-(2-imino-4-oxopentyl)benzamide is sourced from PubChem (CID 136635962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).