2-[4-(4-butoxy-3-ethoxybenzoyl)thiomorpholin-3-yl]acetic acid

C19H27NO5S — CID 119210980

IUPAC2-[4-(4-butoxy-3-ethoxybenzoyl)thiomorpholin-3-yl]acetic acid
SMILESCCCCOc1ccc(C(=O)N2CCSCC2CC(=O)O)cc1OCC
InChIInChI=1S/C19H27NO5S/c1-3-5-9-25-16-7-6-14(11-17(16)24-4-2)19(23)20-8-10-26-13-15(20)12-18(21)22/h6-7,11,15H,3-5,8-10,12-13H2,1-2H3,(H,21,22)
InChIKeyDRDPBFJVFVUHSJ-UHFFFAOYSA-N
MW381.49 g/mol
LogP3.30
Rot. Bonds9

About 2-[4-(4-butoxy-3-ethoxybenzoyl)thiomorpholin-3-yl]acetic acid

2-[4-(4-butoxy-3-ethoxybenzoyl)thiomorpholin-3-yl]acetic acid (PubChem CID 119210980) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is 2-[4-(4-butoxy-3-ethoxybenzoyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-butoxy-3-ethoxybenzoyl)thiomorpholin-3-yl]acetic acid
PubChem CID119210980
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Name2-[4-(4-butoxy-3-ethoxybenzoyl)thiomorpholin-3-yl]acetic acid
SMILESCCCCOc1ccc(C(=O)N2CCSCC2CC(=O)O)cc1OCC
InChIInChI=1S/C19H27NO5S/c1-3-5-9-25-16-7-6-14(11-17(16)24-4-2)19(23)20-8-10-26-13-15(20)12-18(21)22/h6-7,11,15H,3-5,8-10,12-13H2,1-2H3,(H,21,22)
InChIKeyDRDPBFJVFVUHSJ-UHFFFAOYSA-N
XLogP3.30
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(2-ethoxyphenyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 120520688
2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]thiomorpholin-3-yl]acetic acid
CID 119210151
2-[4-(4-cyclopentyloxy-3-methoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210789
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride
CID 119632800
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
(4-butoxy-3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119650400
(4-butoxy-3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650399
2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107971553
2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210082
2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 97318583
(4-butoxy-3-ethoxyphenyl)-morpholin-4-ylmethanone
CID 112762921
2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119211027

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butoxy-3-ethoxybenzoyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-butoxy-3-ethoxybenzoyl)thiomorpholin-3-yl]acetic acid (CID 119210980) is 2-[4-(4-butoxy-3-ethoxybenzoyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-butoxy-3-ethoxybenzoyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-butoxy-3-ethoxybenzoyl)thiomorpholin-3-yl]acetic acid is CCCCOc1ccc(C(=O)N2CCSCC2CC(=O)O)cc1OCC.
What is the InChIKey of 2-[4-(4-butoxy-3-ethoxybenzoyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is DRDPBFJVFVUHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5S/c1-3-5-9-25-16-7-6-14(11-17(16)24-4-2)19(23)20-8-10-26-13-15(20)12-18(21)22/h6-7,11,15H,3-5,8-10,12-13H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-(4-butoxy-3-ethoxybenzoyl)thiomorpholin-3-yl]acetic acid?
2-[4-(4-butoxy-3-ethoxybenzoyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 381.49 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butoxy-3-ethoxybenzoyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).