ethyl 6-methyl-2-[(2-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H20N2O6S2 — CID 19203659

IUPACethyl 6-methyl-2-[(2-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)c2ccccc2[N+](=O)[O-])sc2c1CCC(C)C2
InChIInChI=1S/C18H20N2O6S2/c1-3-26-18(21)16-12-9-8-11(2)10-14(12)27-17(16)19-28(24,25)15-7-5-4-6-13(15)20(22)23/h4-7,11,19H,3,8-10H2,1-2H3
InChIKeyXIVWWCMIHXJZSV-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.76
Rot. Bonds6

About ethyl 6-methyl-2-[(2-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-methyl-2-[(2-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19203659) has the molecular formula C18H20N2O6S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is ethyl 6-methyl-2-[(2-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-[(2-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19203659
Molecular FormulaC18H20N2O6S2
Molecular Weight424.50 g/mol
Exact Mass424.08
IUPAC Nameethyl 6-methyl-2-[(2-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)c2ccccc2[N+](=O)[O-])sc2c1CCC(C)C2
InChIInChI=1S/C18H20N2O6S2/c1-3-26-18(21)16-12-9-8-11(2)10-14(12)27-17(16)19-28(24,25)15-7-5-4-6-13(15)20(22)23/h4-7,11,19H,3,8-10H2,1-2H3
InChIKeyXIVWWCMIHXJZSV-UHFFFAOYSA-N
XLogP3.76
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl 4-methyl-2-[(2-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19203719
ethyl (6S)-6-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7282751
ethyl (6S)-6-methyl-2-[[(2S)-2-(2-nitrophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2423984
ethyl (6R)-6-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1021508
ethyl (6S)-2-[[(2R)-2-(5-chloro-2-nitrobenzoyl)oxy-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2432184
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
ethyl 6-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2815051
ethyl (6S)-6-methyl-2-[[2-(2-methylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7636609
methyl 6-methyl-2-(naphthalen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19203350
2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 1205487
ethyl 5-ethyl-2-[(2-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
CID 19203695
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[(2-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-methyl-2-[(2-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19203659) is ethyl 6-methyl-2-[(2-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-[(2-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-[(2-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NS(=O)(=O)c2ccccc2[N+](=O)[O-])sc2c1CCC(C)C2.
What is the InChIKey of ethyl 6-methyl-2-[(2-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XIVWWCMIHXJZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S2/c1-3-26-18(21)16-12-9-8-11(2)10-14(12)27-17(16)19-28(24,25)15-7-5-4-6-13(15)20(22)23/h4-7,11,19H,3,8-10H2,1-2H3.
What are the key properties of ethyl 6-methyl-2-[(2-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-methyl-2-[(2-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-[(2-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19203659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).