[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate

C21H16N2O7S — CID 18279088

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2
InChIInChI=1S/C21H16N2O7S/c1-28-17-9-13(23(26)27)6-7-15(17)22-19(24)11-30-21(25)18-8-12-10-29-16-5-3-2-4-14(16)20(12)31-18/h2-9H,10-11H2,1H3,(H,22,24)
InChIKeyCVIQKDXNARPDLP-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.02
Rot. Bonds6

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (PubChem CID 18279088) has the molecular formula C21H16N2O7S and a molecular weight of 440.43 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
PubChem CID18279088
Molecular FormulaC21H16N2O7S
Molecular Weight440.43 g/mol
Exact Mass440.07
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2
InChIInChI=1S/C21H16N2O7S/c1-28-17-9-13(23(26)27)6-7-15(17)22-19(24)11-30-21(25)18-8-12-10-29-16-5-3-2-4-14(16)20(12)31-18/h2-9H,10-11H2,1H3,(H,22,24)
InChIKeyCVIQKDXNARPDLP-UHFFFAOYSA-N
XLogP4.02
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7847523
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253243
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 4828826
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 5081373
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788460
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7776690
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7466227
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253169
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
(5-acetyl-2-methoxyphenyl)methyl 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253094
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7419536
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55644003

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (CID 18279088) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The InChIKey is CVIQKDXNARPDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O7S/c1-28-17-9-13(23(26)27)6-7-15(17)22-19(24)11-30-21(25)18-8-12-10-29-16-5-3-2-4-14(16)20(12)31-18/h2-9H,10-11H2,1H3,(H,22,24).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate has a molecular weight of 440.43 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 18279088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).