4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)-2-fluorobenzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid;dihydrochloride

C26H22Cl2FN5O7S — CID 162305184

IUPAC4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)-2-fluorobenzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid;dihydrochloride
SMILESCl.Cl.NC(N)=Nc1ccc(C(=O)Oc2ccc3nc(C(=O)N(CC(=O)O)Cc4csc(C(=O)O)c4)ccc3c2)c(F)c1
InChIInChI=1S/C26H20FN5O7S.2ClH/c27-18-9-15(30-26(28)29)2-4-17(18)25(38)39-16-3-6-19-14(8-16)1-5-20(31-19)23(35)32(11-22(33)34)10-13-7-21(24(36)37)40-12-13;;/h1-9,12H,10-11H2,(H,33,34)(H,36,37)(H4,28,29,30);2*1H
InChIKeyKZJJJLAZWPTNDQ-UHFFFAOYSA-N
MW638.46 g/mol
LogP3.83
Rot. Bonds9

About 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)-2-fluorobenzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid;dihydrochloride

4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)-2-fluorobenzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid;dihydrochloride (PubChem CID 162305184) has the molecular formula C26H22Cl2FN5O7S and a molecular weight of 638.46 g/mol. Its IUPAC name is 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)-2-fluorobenzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)-2-fluorobenzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid;dihydrochloride
PubChem CID162305184
Molecular FormulaC26H22Cl2FN5O7S
Molecular Weight638.46 g/mol
Exact Mass637.06
IUPAC Name4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)-2-fluorobenzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid;dihydrochloride
SMILESCl.Cl.NC(N)=Nc1ccc(C(=O)Oc2ccc3nc(C(=O)N(CC(=O)O)Cc4csc(C(=O)O)c4)ccc3c2)c(F)c1
InChIInChI=1S/C26H20FN5O7S.2ClH/c27-18-9-15(30-26(28)29)2-4-17(18)25(38)39-16-3-6-19-14(8-16)1-5-20(31-19)23(35)32(11-22(33)34)10-13-7-21(24(36)37)40-12-13;;/h1-9,12H,10-11H2,(H,33,34)(H,36,37)(H4,28,29,30);2*1H
InChIKeyKZJJJLAZWPTNDQ-UHFFFAOYSA-N
XLogP3.83
TPSA198.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.46
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[[[(1R)-1-carboxyethyl]-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid
CID 71504625
3-{[({6-[(4-Carbamimidamidobenzoyl)oxy]quinolin-2-yl}carbonyl)(carboxymethyl)amino]methyl}benzoic acid
CID 71516597
4-[[Carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid
CID 71516624
2-[4-[[Carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]methyl]phenyl]acetic acid
CID 71516656
2-[[6-[4-(Diaminomethylideneamino)benzoyl]oxyquinoline-2-carbonyl]amino]-2-phenylacetic acid
CID 121596916
4-[[Carboxymethyl-[6-[4-(diaminomethylideneamino)-3-fluorobenzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid
CID 117787687
4-[[Carboxymethyl-[6-[4-(diaminomethylideneamino)-2-fluorobenzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid
CID 117787690
[2-[(5-Tert-butylthiophen-3-yl)methyl-(2,2-dimethylpropyl)carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-fluorobenzoate
CID 136933713
[2-[(5-Tert-butylthiophen-3-yl)methyl-(2,2-dimethylpropyl)carbamoyl]quinolin-6-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-fluorobenzoate
CID 136933714
Butyl 4-[[[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-fluorobenzoyl]oxyquinoline-2-carbonyl]-(2-butoxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylate
CID 144554293
3-[9-[[4-(Aminomethyl)-2-fluoro-6-methylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid
CID 176250472
3-[9-[[4-(Aminomethyl)-3-fluoro-2-methylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid
CID 176250854

Frequently Asked Questions

What is the IUPAC name of 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)-2-fluorobenzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid;dihydrochloride?
The IUPAC name of 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)-2-fluorobenzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid;dihydrochloride (CID 162305184) is 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)-2-fluorobenzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid;dihydrochloride.
What is the SMILES notation for 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)-2-fluorobenzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid;dihydrochloride?
The canonical SMILES for 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)-2-fluorobenzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid;dihydrochloride is Cl.Cl.NC(N)=Nc1ccc(C(=O)Oc2ccc3nc(C(=O)N(CC(=O)O)Cc4csc(C(=O)O)c4)ccc3c2)c(F)c1.
What is the InChIKey of 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)-2-fluorobenzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid;dihydrochloride?
The InChIKey is KZJJJLAZWPTNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O7S.2ClH/c27-18-9-15(30-26(28)29)2-4-17(18)25(38)39-16-3-6-19-14(8-16)1-5-20(31-19)23(35)32(11-22(33)34)10-13-7-21(24(36)37)40-12-13;;/h1-9,12H,10-11H2,(H,33,34)(H,36,37)(H4,28,29,30);2*1H.
What are the key properties of 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)-2-fluorobenzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid;dihydrochloride?
4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)-2-fluorobenzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid;dihydrochloride has a molecular weight of 638.46 g/mol, XLogP of 3.83, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)-2-fluorobenzoyl]oxyquinoline-2-carbonyl]amino]methyl]thiophene-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 162305184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).