[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate

C23H13N3O7S — CID 43056303

IUPAC[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)C(=O)Nc1sccc1C#N
InChIInChI=1S/C23H13N3O7S/c1-11(21(29)25-22-12(10-24)8-9-34-22)33-23(30)16-7-6-15-17(18(16)26(31)32)20(28)14-5-3-2-4-13(14)19(15)27/h2-9,11H,1H3,(H,25,29)
InChIKeyNIESSUQVOFCVGW-UHFFFAOYSA-N
MW475.44 g/mol
LogP3.49
Rot. Bonds5

About [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate

[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 43056303) has the molecular formula C23H13N3O7S and a molecular weight of 475.44 g/mol. Its IUPAC name is [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
PubChem CID43056303
Molecular FormulaC23H13N3O7S
Molecular Weight475.44 g/mol
Exact Mass475.05
IUPAC Name[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)C(=O)Nc1sccc1C#N
InChIInChI=1S/C23H13N3O7S/c1-11(21(29)25-22-12(10-24)8-9-34-22)33-23(30)16-7-6-15-17(18(16)26(31)32)20(28)14-5-3-2-4-13(14)19(15)27/h2-9,11H,1H3,(H,25,29)
InChIKeyNIESSUQVOFCVGW-UHFFFAOYSA-N
XLogP3.49
TPSA156.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55567783
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 9309854
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8550104
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 42972946
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 18090855
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732127
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8998561
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 46814038
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 45353803
ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958449
1-nitro-N'-(1-nitro-9,10-dioxoanthracene-2-carbonyl)-9,10-dioxoanthracene-2-carbohydrazide
CID 6115087

Frequently Asked Questions

What is the IUPAC name of [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate (CID 43056303) is [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate is CC(OC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)C(=O)Nc1sccc1C#N.
What is the InChIKey of [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is NIESSUQVOFCVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13N3O7S/c1-11(21(29)25-22-12(10-24)8-9-34-22)33-23(30)16-7-6-15-17(18(16)26(31)32)20(28)14-5-3-2-4-13(14)19(15)27/h2-9,11H,1H3,(H,25,29).
What are the key properties of [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 475.44 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 43056303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).