[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate

C21H10ClNO7S — CID 4192753

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)c1ccc(Cl)s1
InChIInChI=1S/C21H10ClNO7S/c22-16-8-7-15(31-16)14(24)9-30-21(27)13-6-5-12-17(18(13)23(28)29)20(26)11-4-2-1-3-10(11)19(12)25/h1-8H,9H2
InChIKeyWSPHVCZDCUPYIL-UHFFFAOYSA-N
MW455.83 g/mol
LogP4.12
Rot. Bonds5

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 4192753) has the molecular formula C21H10ClNO7S and a molecular weight of 455.83 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
PubChem CID4192753
Molecular FormulaC21H10ClNO7S
Molecular Weight455.83 g/mol
Exact Mass454.99
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)c1ccc(Cl)s1
InChIInChI=1S/C21H10ClNO7S/c22-16-8-7-15(31-16)14(24)9-30-21(27)13-6-5-12-17(18(13)23(28)29)20(26)11-4-2-1-3-10(11)19(12)25/h1-8H,9H2
InChIKeyWSPHVCZDCUPYIL-UHFFFAOYSA-N
XLogP4.12
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.83
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7852006
(4-bromophenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 3468193
(4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 7694425
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2680087
(4,6-diamino-1,3,5-triazin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55390026
[2-(2-bromoanilino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 3638858
[2-(2-methoxyethylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 7694426
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55313361
1-nitro-N'-(1-nitro-9,10-dioxoanthracene-2-carbonyl)-9,10-dioxoanthracene-2-carbohydrazide
CID 6115087
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 46828623
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 4024911

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate (CID 4192753) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate is O=C(COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is WSPHVCZDCUPYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10ClNO7S/c22-16-8-7-15(31-16)14(24)9-30-21(27)13-6-5-12-17(18(13)23(28)29)20(26)11-4-2-1-3-10(11)19(12)25/h1-8H,9H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 455.83 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 4192753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).