ethyl 4-[[(2-pyridin-3-ylquinoline-4-carbonyl)amino]carbamothioylamino]benzoate

C25H21N5O3S — CID 1297375

IUPACethyl 4-[[(2-pyridin-3-ylquinoline-4-carbonyl)amino]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NNC(=O)c2cc(-c3cccnc3)nc3ccccc23)cc1
InChIInChI=1S/C25H21N5O3S/c1-2-33-24(32)16-9-11-18(12-10-16)27-25(34)30-29-23(31)20-14-22(17-6-5-13-26-15-17)28-21-8-4-3-7-19(20)21/h3-15H,2H2,1H3,(H,29,31)(H2,27,30,34)
InChIKeyIFUOSOFJQBLXFG-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.10
Rot. Bonds5

About ethyl 4-[[(2-pyridin-3-ylquinoline-4-carbonyl)amino]carbamothioylamino]benzoate

ethyl 4-[[(2-pyridin-3-ylquinoline-4-carbonyl)amino]carbamothioylamino]benzoate (PubChem CID 1297375) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is ethyl 4-[[(2-pyridin-3-ylquinoline-4-carbonyl)amino]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2-pyridin-3-ylquinoline-4-carbonyl)amino]carbamothioylamino]benzoate
PubChem CID1297375
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Nameethyl 4-[[(2-pyridin-3-ylquinoline-4-carbonyl)amino]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NNC(=O)c2cc(-c3cccnc3)nc3ccccc23)cc1
InChIInChI=1S/C25H21N5O3S/c1-2-33-24(32)16-9-11-18(12-10-16)27-25(34)30-29-23(31)20-14-22(17-6-5-13-26-15-17)28-21-8-4-3-7-19(20)21/h3-15H,2H2,1H3,(H,29,31)(H2,27,30,34)
InChIKeyIFUOSOFJQBLXFG-UHFFFAOYSA-N
XLogP4.10
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-3-[(2-pyridin-3-ylquinoline-4-carbonyl)amino]thiourea
CID 24819782
1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 1354577
N-(4-hydroxyphenyl)-2-pyridin-3-ylquinoline-4-carboxamide
CID 39311131
1-(4-chlorophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 3005269
ethyl 4-[[2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]benzoate
CID 4580773
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 17258500
ethyl 4-[[2-(5-bromothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate
CID 22427756
N-methyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 53007972
N'-(5-methylthiophene-2-carbonyl)-2-pyridin-3-ylquinoline-4-carbohydrazide
CID 27679654
1-methyl-3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiourea
CID 4501252
1-(2,6-dimethylphenyl)-3-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiourea
CID 24651612
N'-(3-phenyl-1H-pyrazole-5-carbonyl)-2-pyridin-3-ylquinoline-4-carbohydrazide
CID 27689112

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2-pyridin-3-ylquinoline-4-carbonyl)amino]carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[[(2-pyridin-3-ylquinoline-4-carbonyl)amino]carbamothioylamino]benzoate (CID 1297375) is ethyl 4-[[(2-pyridin-3-ylquinoline-4-carbonyl)amino]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[[(2-pyridin-3-ylquinoline-4-carbonyl)amino]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[[(2-pyridin-3-ylquinoline-4-carbonyl)amino]carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NNC(=O)c2cc(-c3cccnc3)nc3ccccc23)cc1.
What is the InChIKey of ethyl 4-[[(2-pyridin-3-ylquinoline-4-carbonyl)amino]carbamothioylamino]benzoate?
The InChIKey is IFUOSOFJQBLXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-2-33-24(32)16-9-11-18(12-10-16)27-25(34)30-29-23(31)20-14-22(17-6-5-13-26-15-17)28-21-8-4-3-7-19(20)21/h3-15H,2H2,1H3,(H,29,31)(H2,27,30,34).
What are the key properties of ethyl 4-[[(2-pyridin-3-ylquinoline-4-carbonyl)amino]carbamothioylamino]benzoate?
ethyl 4-[[(2-pyridin-3-ylquinoline-4-carbonyl)amino]carbamothioylamino]benzoate has a molecular weight of 471.54 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2-pyridin-3-ylquinoline-4-carbonyl)amino]carbamothioylamino]benzoate is sourced from PubChem (CID 1297375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).