N-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide

C27H20F3N5O3S — CID 11620947

IUPACN-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
SMILESCNc1c(Nc2cc(NC(=O)c3sccc3NCc3ccnc4ccccc34)cc(C(F)(F)F)c2)c(=O)c1=O
InChIInChI=1S/C27H20F3N5O3S/c1-31-21-22(24(37)23(21)36)34-16-10-15(27(28,29)30)11-17(12-16)35-26(38)25-20(7-9-39-25)33-13-14-6-8-32-19-5-3-2-4-18(14)19/h2-12,31,33-34H,13H2,1H3,(H,35,38)
InChIKeyVGIMPXIZSARYOP-UHFFFAOYSA-N
MW551.55 g/mol
LogP5.56
Rot. Bonds8

About N-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide

N-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide (PubChem CID 11620947) has the molecular formula C27H20F3N5O3S and a molecular weight of 551.55 g/mol. Its IUPAC name is N-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
PubChem CID11620947
Molecular FormulaC27H20F3N5O3S
Molecular Weight551.55 g/mol
Exact Mass551.12
IUPAC NameN-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
SMILESCNc1c(Nc2cc(NC(=O)c3sccc3NCc3ccnc4ccccc34)cc(C(F)(F)F)c2)c(=O)c1=O
InChIInChI=1S/C27H20F3N5O3S/c1-31-21-22(24(37)23(21)36)34-16-10-15(27(28,29)30)11-17(12-16)35-26(38)25-20(7-9-39-25)33-13-14-6-8-32-19-5-3-2-4-18(14)19/h2-12,31,33-34H,13H2,1H3,(H,35,38)
InChIKeyVGIMPXIZSARYOP-UHFFFAOYSA-N
XLogP5.56
TPSA112.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.55
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-5-thiophen-2-ylphenyl)-7-[2-(dimethylamino)ethyl-methylamino]quinoline-3-carboxamide
CID 153555172
2-oxo-N-quinolin-6-yl-2-[1-(thiophen-3-ylmethyl)indol-3-yl]acetamide
CID 11069642
2-oxo-N-quinolin-6-yl-2-[1-(thiophen-2-ylmethyl)indol-3-yl]acetamide
CID 11825770
4-(quinolin-4-ylmethylamino)-N-(3-(trifluoromethyl)phenyl)isothiazole-3-carboxamide
CID 44591117
N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]quinoline-3-carboxamide
CID 122508781
N-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-thiophen-2-ylpyridine-3-carboxamide
CID 118153217
N-quinolin-5-ylthiophene-3-carboxamide
CID 25618230
N-(4,4-difluorocyclohexyl)-2-[2-methyl-1-(quinoline-3-carbonylamino)propyl]-1,3-thiazole-4-carboxamide
CID 137632921
N-(quinolin-5-yl)thiophene-2-carboxamide
CID 844302
N-(6-fluoroquinolin-4-yl)thiophene-2-carboxamide
CID 24220862
N-quinolin-5-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 748480
2-methyl-N-{[5-(thiophen-3-yl)pyridin-3-yl]methyl}quinoline-8-carboxamide
CID 76151096

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?
The IUPAC name of N-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide (CID 11620947) is N-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide is CNc1c(Nc2cc(NC(=O)c3sccc3NCc3ccnc4ccccc34)cc(C(F)(F)F)c2)c(=O)c1=O.
What is the InChIKey of N-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?
The InChIKey is VGIMPXIZSARYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O3S/c1-31-21-22(24(37)23(21)36)34-16-10-15(27(28,29)30)11-17(12-16)35-26(38)25-20(7-9-39-25)33-13-14-6-8-32-19-5-3-2-4-18(14)19/h2-12,31,33-34H,13H2,1H3,(H,35,38).
What are the key properties of N-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?
N-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide has a molecular weight of 551.55 g/mol, XLogP of 5.56, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide is sourced from PubChem (CID 11620947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).