[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate

C22H16ClN3O4S — CID 2438228

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
SMILESCn1cccc1C(=O)NC(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIInChI=1S/C22H16ClN3O4S/c1-26-10-4-7-17(26)21(28)25-20(27)12-30-22(29)14-11-16(18-8-9-19(23)31-18)24-15-6-3-2-5-13(14)15/h2-11H,12H2,1H3,(H,25,27,28)
InChIKeyYOVKGJJDHKANHH-UHFFFAOYSA-N
MW453.91 g/mol
LogP4.07
Rot. Bonds5

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate (PubChem CID 2438228) has the molecular formula C22H16ClN3O4S and a molecular weight of 453.91 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
PubChem CID2438228
Molecular FormulaC22H16ClN3O4S
Molecular Weight453.91 g/mol
Exact Mass453.06
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
SMILESCn1cccc1C(=O)NC(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIInChI=1S/C22H16ClN3O4S/c1-26-10-4-7-17(26)21(28)25-20(27)12-30-22(29)14-11-16(18-8-9-19(23)31-18)24-15-6-3-2-5-13(14)15/h2-11H,12H2,1H3,(H,25,27,28)
InChIKeyYOVKGJJDHKANHH-UHFFFAOYSA-N
XLogP4.07
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 7866853
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 2570075
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 2373942
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 55398558
[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 3993864
2-(5-chlorothiophen-2-yl)-N-phenylmethoxyquinoline-4-carboxamide
CID 18229256
2-(5-chlorothiophen-2-yl)-N-[3-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide
CID 3689968
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 2642856
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylate
CID 167901005
(3-cyanophenyl)methyl 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 7856372
[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 31100397
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7175203

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate (CID 2438228) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate is Cn1cccc1C(=O)NC(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?
The InChIKey is YOVKGJJDHKANHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O4S/c1-26-10-4-7-17(26)21(28)25-20(27)12-30-22(29)14-11-16(18-8-9-19(23)31-18)24-15-6-3-2-5-13(14)15/h2-11H,12H2,1H3,(H,25,27,28).
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate has a molecular weight of 453.91 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 2438228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).