2-[(E)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-7,8-dihydro-6H-cinnolin-5-ylidene]amino]-1-hydroxyguanidine

C14H14Cl2N6OS — CID 173270499

IUPAC2-[(E)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-7,8-dihydro-6H-cinnolin-5-ylidene]amino]-1-hydroxyguanidine
SMILESCc1cnnc2c1/C(=N/N=C(N)NO)CC(c1cc(Cl)sc1Cl)C2
InChIInChI=1S/C14H14Cl2N6OS/c1-6-5-18-19-9-2-7(8-4-11(15)24-13(8)16)3-10(12(6)9)20-21-14(17)22-23/h4-5,7,23H,2-3H2,1H3,(H3,17,21,22)/b20-10+
InChIKeyPLVUQYFAJJBHNF-KEBDBYFISA-N
MW385.28 g/mol
LogP2.88
Rot. Bonds2

About 2-[(E)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-7,8-dihydro-6H-cinnolin-5-ylidene]amino]-1-hydroxyguanidine

2-[(E)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-7,8-dihydro-6H-cinnolin-5-ylidene]amino]-1-hydroxyguanidine (PubChem CID 173270499) has the molecular formula C14H14Cl2N6OS and a molecular weight of 385.28 g/mol. Its IUPAC name is 2-[(E)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-7,8-dihydro-6H-cinnolin-5-ylidene]amino]-1-hydroxyguanidine.

Molecular Properties

Compound Name2-[(E)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-7,8-dihydro-6H-cinnolin-5-ylidene]amino]-1-hydroxyguanidine
PubChem CID173270499
Molecular FormulaC14H14Cl2N6OS
Molecular Weight385.28 g/mol
Exact Mass384.03
IUPAC Name2-[(E)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-7,8-dihydro-6H-cinnolin-5-ylidene]amino]-1-hydroxyguanidine
SMILESCc1cnnc2c1/C(=N/N=C(N)NO)CC(c1cc(Cl)sc1Cl)C2
InChIInChI=1S/C14H14Cl2N6OS/c1-6-5-18-19-9-2-7(8-4-11(15)24-13(8)16)3-10(12(6)9)20-21-14(17)22-23/h4-5,7,23H,2-3H2,1H3,(H3,17,21,22)/b20-10+
InChIKeyPLVUQYFAJJBHNF-KEBDBYFISA-N
XLogP2.88
TPSA108.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-7,8-dihydro-6H-cinnolin-5-ylidene]amino]-1-hydroxyguanidine?
The IUPAC name of 2-[(E)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-7,8-dihydro-6H-cinnolin-5-ylidene]amino]-1-hydroxyguanidine (CID 173270499) is 2-[(E)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-7,8-dihydro-6H-cinnolin-5-ylidene]amino]-1-hydroxyguanidine.
What is the SMILES notation for 2-[(E)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-7,8-dihydro-6H-cinnolin-5-ylidene]amino]-1-hydroxyguanidine?
The canonical SMILES for 2-[(E)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-7,8-dihydro-6H-cinnolin-5-ylidene]amino]-1-hydroxyguanidine is Cc1cnnc2c1/C(=N/N=C(N)NO)CC(c1cc(Cl)sc1Cl)C2.
What is the InChIKey of 2-[(E)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-7,8-dihydro-6H-cinnolin-5-ylidene]amino]-1-hydroxyguanidine?
The InChIKey is PLVUQYFAJJBHNF-KEBDBYFISA-N. The full InChI is InChI=1S/C14H14Cl2N6OS/c1-6-5-18-19-9-2-7(8-4-11(15)24-13(8)16)3-10(12(6)9)20-21-14(17)22-23/h4-5,7,23H,2-3H2,1H3,(H3,17,21,22)/b20-10+.
What are the key properties of 2-[(E)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-7,8-dihydro-6H-cinnolin-5-ylidene]amino]-1-hydroxyguanidine?
2-[(E)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-7,8-dihydro-6H-cinnolin-5-ylidene]amino]-1-hydroxyguanidine has a molecular weight of 385.28 g/mol, XLogP of 2.88, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[7-(2,5-dichlorothiophen-3-yl)-4-methyl-7,8-dihydro-6H-cinnolin-5-ylidene]amino]-1-hydroxyguanidine is sourced from PubChem (CID 173270499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).