2-[(Z)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-1-oxido-7,8-dihydro-6H-quinolin-1-ium-5-ylidene]amino]guanidine

C15H15Cl2N5OS — CID 18317577

IUPAC2-[(Z)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-1-oxido-7,8-dihydro-6H-quinolin-1-ium-5-ylidene]amino]guanidine
SMILESCc1cc[n+]([O-])c2c1/C(=N\N=C(N)N)CC(c1cc(Cl)sc1Cl)C2
InChIInChI=1S/C15H15Cl2N5OS/c1-7-2-3-22(23)11-5-8(9-6-12(16)24-14(9)17)4-10(13(7)11)20-21-15(18)19/h2-3,6,8H,4-5H2,1H3,(H4,18,19,21)/b20-10-
InChIKeyNFNZMOILAUGVIR-JMIUGGIZSA-N
MW384.29 g/mol
LogP2.70
Rot. Bonds2

About 2-[(Z)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-1-oxido-7,8-dihydro-6H-quinolin-1-ium-5-ylidene]amino]guanidine

2-[(Z)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-1-oxido-7,8-dihydro-6H-quinolin-1-ium-5-ylidene]amino]guanidine (PubChem CID 18317577) has the molecular formula C15H15Cl2N5OS and a molecular weight of 384.29 g/mol. Its IUPAC name is 2-[(Z)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-1-oxido-7,8-dihydro-6H-quinolin-1-ium-5-ylidene]amino]guanidine.

Molecular Properties

Compound Name2-[(Z)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-1-oxido-7,8-dihydro-6H-quinolin-1-ium-5-ylidene]amino]guanidine
PubChem CID18317577
Molecular FormulaC15H15Cl2N5OS
Molecular Weight384.29 g/mol
Exact Mass383.04
IUPAC Name2-[(Z)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-1-oxido-7,8-dihydro-6H-quinolin-1-ium-5-ylidene]amino]guanidine
SMILESCc1cc[n+]([O-])c2c1/C(=N\N=C(N)N)CC(c1cc(Cl)sc1Cl)C2
InChIInChI=1S/C15H15Cl2N5OS/c1-7-2-3-22(23)11-5-8(9-6-12(16)24-14(9)17)4-10(13(7)11)20-21-15(18)19/h2-3,6,8H,4-5H2,1H3,(H4,18,19,21)/b20-10-
InChIKeyNFNZMOILAUGVIR-JMIUGGIZSA-N
XLogP2.70
TPSA103.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-1-oxido-7,8-dihydro-6H-quinolin-1-ium-5-ylidene]amino]guanidine?
The IUPAC name of 2-[(Z)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-1-oxido-7,8-dihydro-6H-quinolin-1-ium-5-ylidene]amino]guanidine (CID 18317577) is 2-[(Z)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-1-oxido-7,8-dihydro-6H-quinolin-1-ium-5-ylidene]amino]guanidine.
What is the SMILES notation for 2-[(Z)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-1-oxido-7,8-dihydro-6H-quinolin-1-ium-5-ylidene]amino]guanidine?
The canonical SMILES for 2-[(Z)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-1-oxido-7,8-dihydro-6H-quinolin-1-ium-5-ylidene]amino]guanidine is Cc1cc[n+]([O-])c2c1/C(=N\N=C(N)N)CC(c1cc(Cl)sc1Cl)C2.
What is the InChIKey of 2-[(Z)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-1-oxido-7,8-dihydro-6H-quinolin-1-ium-5-ylidene]amino]guanidine?
The InChIKey is NFNZMOILAUGVIR-JMIUGGIZSA-N. The full InChI is InChI=1S/C15H15Cl2N5OS/c1-7-2-3-22(23)11-5-8(9-6-12(16)24-14(9)17)4-10(13(7)11)20-21-15(18)19/h2-3,6,8H,4-5H2,1H3,(H4,18,19,21)/b20-10-.
What are the key properties of 2-[(Z)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-1-oxido-7,8-dihydro-6H-quinolin-1-ium-5-ylidene]amino]guanidine?
2-[(Z)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-1-oxido-7,8-dihydro-6H-quinolin-1-ium-5-ylidene]amino]guanidine has a molecular weight of 384.29 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-1-oxido-7,8-dihydro-6H-quinolin-1-ium-5-ylidene]amino]guanidine is sourced from PubChem (CID 18317577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).