3-[[7-[(Z)-N-aminocarbamohydrazonoyl]thieno[3,2-c]quinolin-5-ium-4-yl]amino]-N-methylbenzamide

C20H20N7OS+ — CID 143638436

IUPAC3-[[7-[(Z)-N-aminocarbamohydrazonoyl]thieno[3,2-c]quinolin-5-ium-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2[nH+]c3cc(/C(=N/N)NN)ccc3c3sccc23)c1
InChIInChI=1S/C20H19N7OS/c1-23-20(28)12-3-2-4-13(9-12)24-19-15-7-8-29-17(15)14-6-5-11(10-16(14)25-19)18(26-21)27-22/h2-10H,21-22H2,1H3,(H,23,28)(H,24,25)(H,26,27)/p+1
InChIKeyNUHIILWXXOWSTR-UHFFFAOYSA-O
MW406.50 g/mol
LogP2.06
Rot. Bonds4

About 3-[[7-[(Z)-N-aminocarbamohydrazonoyl]thieno[3,2-c]quinolin-5-ium-4-yl]amino]-N-methylbenzamide

3-[[7-[(Z)-N-aminocarbamohydrazonoyl]thieno[3,2-c]quinolin-5-ium-4-yl]amino]-N-methylbenzamide (PubChem CID 143638436) has the molecular formula C20H20N7OS+ and a molecular weight of 406.50 g/mol. Its IUPAC name is 3-[[7-[(Z)-N-aminocarbamohydrazonoyl]thieno[3,2-c]quinolin-5-ium-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[7-[(Z)-N-aminocarbamohydrazonoyl]thieno[3,2-c]quinolin-5-ium-4-yl]amino]-N-methylbenzamide
PubChem CID143638436
Molecular FormulaC20H20N7OS+
Molecular Weight406.50 g/mol
Exact Mass406.14
IUPAC Name3-[[7-[(Z)-N-aminocarbamohydrazonoyl]thieno[3,2-c]quinolin-5-ium-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2[nH+]c3cc(/C(=N/N)NN)ccc3c3sccc23)c1
InChIInChI=1S/C20H19N7OS/c1-23-20(28)12-3-2-4-13(9-12)24-19-15-7-8-29-17(15)14-6-5-11(10-16(14)25-19)18(26-21)27-22/h2-10H,21-22H2,1H3,(H,23,28)(H,24,25)(H,26,27)/p+1
InChIKeyNUHIILWXXOWSTR-UHFFFAOYSA-O
XLogP2.06
TPSA131.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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,N'-diamino-4-(3-bromoanilino)thieno[3,2-c]quinoline-7-carboximidamide
CID 143638444
N,N'-diamino-4-(4-methoxyanilino)thieno[3,2-c]quinoline-7-carboximidamide
CID 143638405
3-[(3-acetamidothiophen-2-yl)methylamino]-N-methylbenzamide
CID 66385911
N,N'-diamino-3-propan-2-ylbenzenecarboximidamide
CID 170970616
N-methyl-3-(1-thiophen-2-ylethylamino)benzamide
CID 43202793
3-[[7-(N'-diazenylcarbamimidoyl)thieno[3,2-c]quinolin-4-yl]amino]-N-(2-imino-4-oxopentyl)benzamide
CID 136635962
N-methyl-3-nitrosobenzamide
CID 89195541
N'-amino-4-(3-ethoxyanilino)thieno[3,2-c]quinoline-7-carboximidamide
CID 143638450
3-(3-aminopropanoylamino)-N-methylbenzamide
CID 61258621
N-methyl-3-(3-oxobutanoylamino)benzamide
CID 18072215
7-[1-(methylamino)ethenyl]-5H-thieno[3,2-c]quinolin-4-one
CID 143638320
N-methyl-3-[[2-(methylamino)acetyl]amino]benzamide
CID 54820848

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(Z)-N-aminocarbamohydrazonoyl]thieno[3,2-c]quinolin-5-ium-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[7-[(Z)-N-aminocarbamohydrazonoyl]thieno[3,2-c]quinolin-5-ium-4-yl]amino]-N-methylbenzamide (CID 143638436) is 3-[[7-[(Z)-N-aminocarbamohydrazonoyl]thieno[3,2-c]quinolin-5-ium-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[7-[(Z)-N-aminocarbamohydrazonoyl]thieno[3,2-c]quinolin-5-ium-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[7-[(Z)-N-aminocarbamohydrazonoyl]thieno[3,2-c]quinolin-5-ium-4-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2[nH+]c3cc(/C(=N/N)NN)ccc3c3sccc23)c1.
What is the InChIKey of 3-[[7-[(Z)-N-aminocarbamohydrazonoyl]thieno[3,2-c]quinolin-5-ium-4-yl]amino]-N-methylbenzamide?
The InChIKey is NUHIILWXXOWSTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19N7OS/c1-23-20(28)12-3-2-4-13(9-12)24-19-15-7-8-29-17(15)14-6-5-11(10-16(14)25-19)18(26-21)27-22/h2-10H,21-22H2,1H3,(H,23,28)(H,24,25)(H,26,27)/p+1.
What are the key properties of 3-[[7-[(Z)-N-aminocarbamohydrazonoyl]thieno[3,2-c]quinolin-5-ium-4-yl]amino]-N-methylbenzamide?
3-[[7-[(Z)-N-aminocarbamohydrazonoyl]thieno[3,2-c]quinolin-5-ium-4-yl]amino]-N-methylbenzamide has a molecular weight of 406.50 g/mol, XLogP of 2.06, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[(Z)-N-aminocarbamohydrazonoyl]thieno[3,2-c]quinolin-5-ium-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 143638436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).