methyl 3-nitro-4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate

C21H26N2O4S — CID 118238632

IUPACmethyl 3-nitro-4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2sc3c(c2C)C(C)(C)CCC3(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C21H26N2O4S/c1-12-16-17(21(4,5)10-9-20(16,2)3)28-18(12)22-14-8-7-13(19(24)27-6)11-15(14)23(25)26/h7-8,11,22H,9-10H2,1-6H3
InChIKeyGFBHICHFFVHTLE-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.84
Rot. Bonds4

About methyl 3-nitro-4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate

methyl 3-nitro-4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate (PubChem CID 118238632) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is methyl 3-nitro-4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate
PubChem CID118238632
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Namemethyl 3-nitro-4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2sc3c(c2C)C(C)(C)CCC3(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C21H26N2O4S/c1-12-16-17(21(4,5)10-9-20(16,2)3)28-18(12)22-14-8-7-13(19(24)27-6)11-15(14)23(25)26/h7-8,11,22H,9-10H2,1-6H3
InChIKeyGFBHICHFFVHTLE-UHFFFAOYSA-N
XLogP5.84
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-nitro-4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate with MolForge

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Related Compounds

CID 89007903
CID 89007903
methyl 4-[(5-methyl-1H-pyrazol-3-yl)amino]-3-nitrobenzoate
CID 91058859
methyl 4-(4-acetyl-2-nitroanilino)benzoate
CID 100567092
methyl 4-(5-methylthiophen-2-yl)-3-nitrobenzoate
CID 115512510
methyl 4-(3,5,5,8,8-pentamethyl-4-nitro-6,7-dihydronaphthalene-2-carbonyl)benzoate
CID 143004624
methyl 6-[1-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)ethenyl]pyridine-3-carboxylate
CID 118238579
methyl 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate
CID 108744835
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
(4-methoxycarbonylphenyl) 4-(methylamino)-3-nitrobenzoate
CID 7409288
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate
CID 19811345
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate?
The IUPAC name of methyl 3-nitro-4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate (CID 118238632) is methyl 3-nitro-4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate.
What is the SMILES notation for methyl 3-nitro-4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate?
The canonical SMILES for methyl 3-nitro-4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate is COC(=O)c1ccc(Nc2sc3c(c2C)C(C)(C)CCC3(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate?
The InChIKey is GFBHICHFFVHTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-12-16-17(21(4,5)10-9-20(16,2)3)28-18(12)22-14-8-7-13(19(24)27-6)11-15(14)23(25)26/h7-8,11,22H,9-10H2,1-6H3.
What are the key properties of methyl 3-nitro-4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate?
methyl 3-nitro-4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate has a molecular weight of 402.52 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]benzoate is sourced from PubChem (CID 118238632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).