(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate

C25H22N2O7S — CID 4842349

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
SMILESCC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C25H22N2O7S/c1-15(2)8-21(28)26-24-22(20(13-35-24)16-6-4-3-5-7-16)25(29)33-12-18-10-19(27(30)31)9-17-11-32-14-34-23(17)18/h3-10,13H,11-12,14H2,1-2H3,(H,26,28)
InChIKeyWOWNSVQWBWAHAJ-UHFFFAOYSA-N
MW494.53 g/mol
LogP5.45
Rot. Bonds7

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate (PubChem CID 4842349) has the molecular formula C25H22N2O7S and a molecular weight of 494.53 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
PubChem CID4842349
Molecular FormulaC25H22N2O7S
Molecular Weight494.53 g/mol
Exact Mass494.11
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
SMILESCC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C25H22N2O7S/c1-15(2)8-21(28)26-24-22(20(13-35-24)16-6-4-3-5-7-16)25(29)33-12-18-10-19(27(30)31)9-17-11-32-14-34-23(17)18/h3-10,13H,11-12,14H2,1-2H3,(H,26,28)
InChIKeyWOWNSVQWBWAHAJ-UHFFFAOYSA-N
XLogP5.45
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

(5-acetyl-2-methoxyphenyl)methyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 2468724
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-ethyl-4-methylquinoline-3-carboxylate
CID 8536483
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate
CID 7713490
2-phenoxyethyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 7363915
[2-(cyclopropylamino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 2500299
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514473
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 18199777
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3-bromophenyl)prop-2-enoate
CID 4617812
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate
CID 2645525
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate
CID 27004741
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 55496377

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate (CID 4842349) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate is CC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?
The InChIKey is WOWNSVQWBWAHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O7S/c1-15(2)8-21(28)26-24-22(20(13-35-24)16-6-4-3-5-7-16)25(29)33-12-18-10-19(27(30)31)9-17-11-32-14-34-23(17)18/h3-10,13H,11-12,14H2,1-2H3,(H,26,28).
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate has a molecular weight of 494.53 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 4842349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).