4-[[6-[(2-chloroacetyl)carbamoylamino]-3-pyridinyl]oxy]-6-methoxyquinoline-7-carbothioic S-acid

C19H15ClN4O5S — CID 143152221

IUPAC4-[[6-[(2-chloroacetyl)carbamoylamino]-3-pyridinyl]oxy]-6-methoxyquinoline-7-carbothioic S-acid
SMILESCOc1cc2c(Oc3ccc(NC(=O)NC(=O)CCl)nc3)ccnc2cc1C(=O)S
InChIInChI=1S/C19H15ClN4O5S/c1-28-15-7-11-13(6-12(15)18(26)30)21-5-4-14(11)29-10-2-3-16(22-9-10)23-19(27)24-17(25)8-20/h2-7,9H,8H2,1H3,(H,26,30)(H2,22,23,24,25,27)
InChIKeyBLTMIZXYUIXRDV-UHFFFAOYSA-N
MW446.87 g/mol
LogP3.39
Rot. Bonds6

About 4-[[6-[(2-chloroacetyl)carbamoylamino]-3-pyridinyl]oxy]-6-methoxyquinoline-7-carbothioic S-acid

4-[[6-[(2-chloroacetyl)carbamoylamino]-3-pyridinyl]oxy]-6-methoxyquinoline-7-carbothioic S-acid (PubChem CID 143152221) has the molecular formula C19H15ClN4O5S and a molecular weight of 446.87 g/mol. Its IUPAC name is 4-[[6-[(2-chloroacetyl)carbamoylamino]-3-pyridinyl]oxy]-6-methoxyquinoline-7-carbothioic S-acid.

Molecular Properties

Compound Name4-[[6-[(2-chloroacetyl)carbamoylamino]-3-pyridinyl]oxy]-6-methoxyquinoline-7-carbothioic S-acid
PubChem CID143152221
Molecular FormulaC19H15ClN4O5S
Molecular Weight446.87 g/mol
Exact Mass446.05
IUPAC Name4-[[6-[(2-chloroacetyl)carbamoylamino]-3-pyridinyl]oxy]-6-methoxyquinoline-7-carbothioic S-acid
SMILESCOc1cc2c(Oc3ccc(NC(=O)NC(=O)CCl)nc3)ccnc2cc1C(=O)S
InChIInChI=1S/C19H15ClN4O5S/c1-28-15-7-11-13(6-12(15)18(26)30)21-5-4-14(11)29-10-2-3-16(22-9-10)23-19(27)24-17(25)8-20/h2-7,9H,8H2,1H3,(H,26,30)(H2,22,23,24,25,27)
InChIKeyBLTMIZXYUIXRDV-UHFFFAOYSA-N
XLogP3.39
TPSA119.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-3-(2-phenylethyl)urea
CID 11626442
N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxy-1-ethylpyrazole-5-carboxamide
CID 122633132
(2Z)-N-(2-chlorophenyl)-N'-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-2-ethylidenepropanediamide
CID 143321266
1-N-[4-[7-[(2-chloroacetyl)amino]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 172510100
N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxy-1-(1,3-oxazol-2-yl)pyrazole-3-carboxamide
CID 122633080
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methylurea
CID 23084603
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
1-(2-chloro-3-pyridinyl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide
CID 122633118
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[(2-methoxyphenyl)carbamoyl]urea
CID 22935499
1-(2-bromophenyl)-3-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]urea
CID 22935470
N-[[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]methyl]formamide
CID 146574108
methyl 4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinoline-7-carboxylate
CID 159464647

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(2-chloroacetyl)carbamoylamino]-3-pyridinyl]oxy]-6-methoxyquinoline-7-carbothioic S-acid?
The IUPAC name of 4-[[6-[(2-chloroacetyl)carbamoylamino]-3-pyridinyl]oxy]-6-methoxyquinoline-7-carbothioic S-acid (CID 143152221) is 4-[[6-[(2-chloroacetyl)carbamoylamino]-3-pyridinyl]oxy]-6-methoxyquinoline-7-carbothioic S-acid.
What is the SMILES notation for 4-[[6-[(2-chloroacetyl)carbamoylamino]-3-pyridinyl]oxy]-6-methoxyquinoline-7-carbothioic S-acid?
The canonical SMILES for 4-[[6-[(2-chloroacetyl)carbamoylamino]-3-pyridinyl]oxy]-6-methoxyquinoline-7-carbothioic S-acid is COc1cc2c(Oc3ccc(NC(=O)NC(=O)CCl)nc3)ccnc2cc1C(=O)S.
What is the InChIKey of 4-[[6-[(2-chloroacetyl)carbamoylamino]-3-pyridinyl]oxy]-6-methoxyquinoline-7-carbothioic S-acid?
The InChIKey is BLTMIZXYUIXRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O5S/c1-28-15-7-11-13(6-12(15)18(26)30)21-5-4-14(11)29-10-2-3-16(22-9-10)23-19(27)24-17(25)8-20/h2-7,9H,8H2,1H3,(H,26,30)(H2,22,23,24,25,27).
What are the key properties of 4-[[6-[(2-chloroacetyl)carbamoylamino]-3-pyridinyl]oxy]-6-methoxyquinoline-7-carbothioic S-acid?
4-[[6-[(2-chloroacetyl)carbamoylamino]-3-pyridinyl]oxy]-6-methoxyquinoline-7-carbothioic S-acid has a molecular weight of 446.87 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(2-chloroacetyl)carbamoylamino]-3-pyridinyl]oxy]-6-methoxyquinoline-7-carbothioic S-acid is sourced from PubChem (CID 143152221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).