butyl 2-[5-(diethylamino)-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenoxy]sulfonylbenzoate

C30H38N2O6S2 — CID 83273355

IUPACbutyl 2-[5-(diethylamino)-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenoxy]sulfonylbenzoate
SMILESCCCCOC(=O)c1ccccc1S(=O)(=O)Oc1cc(N(CC)CC)ccc1CN(C(=O)c1cccs1)C(C)C
InChIInChI=1S/C30H38N2O6S2/c1-6-9-18-37-30(34)25-13-10-11-15-28(25)40(35,36)38-26-20-24(31(7-2)8-3)17-16-23(26)21-32(22(4)5)29(33)27-14-12-19-39-27/h10-17,19-20,22H,6-9,18,21H2,1-5H3
InChIKeyKNBJFRYQEQZOSK-UHFFFAOYSA-N
MW586.78 g/mol
LogP6.37
Rot. Bonds14

About butyl 2-[5-(diethylamino)-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenoxy]sulfonylbenzoate

butyl 2-[5-(diethylamino)-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenoxy]sulfonylbenzoate (PubChem CID 83273355) has the molecular formula C30H38N2O6S2 and a molecular weight of 586.78 g/mol. Its IUPAC name is butyl 2-[5-(diethylamino)-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenoxy]sulfonylbenzoate.

Molecular Properties

Compound Namebutyl 2-[5-(diethylamino)-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenoxy]sulfonylbenzoate
PubChem CID83273355
Molecular FormulaC30H38N2O6S2
Molecular Weight586.78 g/mol
Exact Mass586.22
IUPAC Namebutyl 2-[5-(diethylamino)-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenoxy]sulfonylbenzoate
SMILESCCCCOC(=O)c1ccccc1S(=O)(=O)Oc1cc(N(CC)CC)ccc1CN(C(=O)c1cccs1)C(C)C
InChIInChI=1S/C30H38N2O6S2/c1-6-9-18-37-30(34)25-13-10-11-15-28(25)40(35,36)38-26-20-24(31(7-2)8-3)17-16-23(26)21-32(22(4)5)29(33)27-14-12-19-39-27/h10-17,19-20,22H,6-9,18,21H2,1-5H3
InChIKeyKNBJFRYQEQZOSK-UHFFFAOYSA-N
XLogP6.37
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[5-(diethylamino)-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenoxy]sulfonylbenzoate?
The IUPAC name of butyl 2-[5-(diethylamino)-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenoxy]sulfonylbenzoate (CID 83273355) is butyl 2-[5-(diethylamino)-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenoxy]sulfonylbenzoate.
What is the SMILES notation for butyl 2-[5-(diethylamino)-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenoxy]sulfonylbenzoate?
The canonical SMILES for butyl 2-[5-(diethylamino)-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenoxy]sulfonylbenzoate is CCCCOC(=O)c1ccccc1S(=O)(=O)Oc1cc(N(CC)CC)ccc1CN(C(=O)c1cccs1)C(C)C.
What is the InChIKey of butyl 2-[5-(diethylamino)-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenoxy]sulfonylbenzoate?
The InChIKey is KNBJFRYQEQZOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O6S2/c1-6-9-18-37-30(34)25-13-10-11-15-28(25)40(35,36)38-26-20-24(31(7-2)8-3)17-16-23(26)21-32(22(4)5)29(33)27-14-12-19-39-27/h10-17,19-20,22H,6-9,18,21H2,1-5H3.
What are the key properties of butyl 2-[5-(diethylamino)-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenoxy]sulfonylbenzoate?
butyl 2-[5-(diethylamino)-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenoxy]sulfonylbenzoate has a molecular weight of 586.78 g/mol, XLogP of 6.37, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[5-(diethylamino)-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenoxy]sulfonylbenzoate is sourced from PubChem (CID 83273355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).