2-[4-(4-cyclopentyloxy-3-methoxybenzoyl)thiomorpholin-3-yl]acetic acid

C19H25NO5S — CID 119210789

IUPAC2-[4-(4-cyclopentyloxy-3-methoxybenzoyl)thiomorpholin-3-yl]acetic acid
SMILESCOc1cc(C(=O)N2CCSCC2CC(=O)O)ccc1OC1CCCC1
InChIInChI=1S/C19H25NO5S/c1-24-17-10-13(6-7-16(17)25-15-4-2-3-5-15)19(23)20-8-9-26-12-14(20)11-18(21)22/h6-7,10,14-15H,2-5,8-9,11-12H2,1H3,(H,21,22)
InChIKeyZEYQAUNWOYIOSE-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.05
Rot. Bonds6

About 2-[4-(4-cyclopentyloxy-3-methoxybenzoyl)thiomorpholin-3-yl]acetic acid

2-[4-(4-cyclopentyloxy-3-methoxybenzoyl)thiomorpholin-3-yl]acetic acid (PubChem CID 119210789) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-[4-(4-cyclopentyloxy-3-methoxybenzoyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-cyclopentyloxy-3-methoxybenzoyl)thiomorpholin-3-yl]acetic acid
PubChem CID119210789
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Name2-[4-(4-cyclopentyloxy-3-methoxybenzoyl)thiomorpholin-3-yl]acetic acid
SMILESCOc1cc(C(=O)N2CCSCC2CC(=O)O)ccc1OC1CCCC1
InChIInChI=1S/C19H25NO5S/c1-24-17-10-13(6-7-16(17)25-15-4-2-3-5-15)19(23)20-8-9-26-12-14(20)11-18(21)22/h6-7,10,14-15H,2-5,8-9,11-12H2,1H3,(H,21,22)
InChIKeyZEYQAUNWOYIOSE-UHFFFAOYSA-N
XLogP3.05
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]thiomorpholin-3-yl]acetic acid
CID 119210151
[2-(aminomethyl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone;hydrochloride
CID 119467821
2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445043
2-[4-(4-butoxy-3-ethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210980
2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 97318583
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
3-methoxy-4-(thian-4-yloxy)benzoic acid
CID 117424675
2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119211027
[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone
CID 124686970
2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 107702692
2-[4-[3-(2-ethoxyphenyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 120520688
2-(4-cyclopentyloxy-3-methoxyphenyl)-2-oxoacetic acid
CID 117414713

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyclopentyloxy-3-methoxybenzoyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-cyclopentyloxy-3-methoxybenzoyl)thiomorpholin-3-yl]acetic acid (CID 119210789) is 2-[4-(4-cyclopentyloxy-3-methoxybenzoyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-cyclopentyloxy-3-methoxybenzoyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-cyclopentyloxy-3-methoxybenzoyl)thiomorpholin-3-yl]acetic acid is COc1cc(C(=O)N2CCSCC2CC(=O)O)ccc1OC1CCCC1.
What is the InChIKey of 2-[4-(4-cyclopentyloxy-3-methoxybenzoyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is ZEYQAUNWOYIOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5S/c1-24-17-10-13(6-7-16(17)25-15-4-2-3-5-15)19(23)20-8-9-26-12-14(20)11-18(21)22/h6-7,10,14-15H,2-5,8-9,11-12H2,1H3,(H,21,22).
What are the key properties of 2-[4-(4-cyclopentyloxy-3-methoxybenzoyl)thiomorpholin-3-yl]acetic acid?
2-[4-(4-cyclopentyloxy-3-methoxybenzoyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 379.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyclopentyloxy-3-methoxybenzoyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).