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

C28H22F3N5O3S — CID 11628323

IUPACN-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
SMILESCN(C)c1c(Nc2cc(NC(=O)c3sccc3NCc3ccnc4ccccc34)cc(C(F)(F)F)c2)c(=O)c1=O
InChIInChI=1S/C28H22F3N5O3S/c1-36(2)23-22(24(37)25(23)38)34-17-11-16(28(29,30)31)12-18(13-17)35-27(39)26-21(8-10-40-26)33-14-15-7-9-32-20-6-4-3-5-19(15)20/h3-13,33-34H,14H2,1-2H3,(H,35,39)
InChIKeyYBBBOXNDAULHKJ-UHFFFAOYSA-N
MW565.58 g/mol
LogP5.59
Rot. Bonds8

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

N-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide (PubChem CID 11628323) has the molecular formula C28H22F3N5O3S and a molecular weight of 565.58 g/mol. Its IUPAC name is N-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
PubChem CID11628323
Molecular FormulaC28H22F3N5O3S
Molecular Weight565.58 g/mol
Exact Mass565.14
IUPAC NameN-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
SMILESCN(C)c1c(Nc2cc(NC(=O)c3sccc3NCc3ccnc4ccccc34)cc(C(F)(F)F)c2)c(=O)c1=O
InChIInChI=1S/C28H22F3N5O3S/c1-36(2)23-22(24(37)25(23)38)34-17-11-16(28(29,30)31)12-18(13-17)35-27(39)26-21(8-10-40-26)33-14-15-7-9-32-20-6-4-3-5-19(15)20/h3-13,33-34H,14H2,1-2H3,(H,35,39)
InChIKeyYBBBOXNDAULHKJ-UHFFFAOYSA-N
XLogP5.59
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.58
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?
The IUPAC name of N-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide (CID 11628323) is N-[3-[[2-(dimethylamino)-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-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide is CN(C)c1c(Nc2cc(NC(=O)c3sccc3NCc3ccnc4ccccc34)cc(C(F)(F)F)c2)c(=O)c1=O.
What is the InChIKey of N-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?
The InChIKey is YBBBOXNDAULHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O3S/c1-36(2)23-22(24(37)25(23)38)34-17-11-16(28(29,30)31)12-18(13-17)35-27(39)26-21(8-10-40-26)33-14-15-7-9-32-20-6-4-3-5-19(15)20/h3-13,33-34H,14H2,1-2H3,(H,35,39).
What are the key properties of N-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?
N-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide has a molecular weight of 565.58 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide is sourced from PubChem (CID 11628323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).