[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate

C19H18N4O5S — CID 7752087

IUPAC[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C19H18N4O5S/c1-21-15-7-6-11(23(26)27)8-13(15)19(25)28-10-17(24)22-18-14(9-20)12-4-2-3-5-16(12)29-18/h6-8,21H,2-5,10H2,1H3,(H,22,24)
InChIKeyADRPYTZWKFAHQA-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.24
Rot. Bonds6

About [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate (PubChem CID 7752087) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
PubChem CID7752087
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC Name[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C19H18N4O5S/c1-21-15-7-6-11(23(26)27)8-13(15)19(25)28-10-17(24)22-18-14(9-20)12-4-2-3-5-16(12)29-18/h6-8,21H,2-5,10H2,1H3,(H,22,24)
InChIKeyADRPYTZWKFAHQA-UHFFFAOYSA-N
XLogP3.24
TPSA134.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
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-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791972
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-nitrophenyl)acetamide
CID 4081891
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 2363966
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 8753667
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926909
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783740
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 3916553
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 3607879
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 35718573
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2433713
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478267
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8560409

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The IUPAC name of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate (CID 7752087) is [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The canonical SMILES for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate is CNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The InChIKey is ADRPYTZWKFAHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S/c1-21-15-7-6-11(23(26)27)8-13(15)19(25)28-10-17(24)22-18-14(9-20)12-4-2-3-5-16(12)29-18/h6-8,21H,2-5,10H2,1H3,(H,22,24).
What are the key properties of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate has a molecular weight of 414.44 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate is sourced from PubChem (CID 7752087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).