2-[4-[2-(2,4-dichlorophenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid

C16H17Cl2NO3S — CID 119210294

IUPAC2-[4-[2-(2,4-dichlorophenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)C1CC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2NO3S/c17-9-1-2-11(14(18)5-9)12-7-13(12)16(22)19-3-4-23-8-10(19)6-15(20)21/h1-2,5,10,12-13H,3-4,6-8H2,(H,20,21)
InChIKeyBMPIQNCQLQKZJB-UHFFFAOYSA-N
MW374.29 g/mol
LogP3.52
Rot. Bonds4

About 2-[4-[2-(2,4-dichlorophenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid

2-[4-[2-(2,4-dichlorophenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210294) has the molecular formula C16H17Cl2NO3S and a molecular weight of 374.29 g/mol. Its IUPAC name is 2-[4-[2-(2,4-dichlorophenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(2,4-dichlorophenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210294
Molecular FormulaC16H17Cl2NO3S
Molecular Weight374.29 g/mol
Exact Mass373.03
IUPAC Name2-[4-[2-(2,4-dichlorophenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)C1CC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2NO3S/c17-9-1-2-11(14(18)5-9)12-7-13(12)16(22)19-3-4-23-8-10(19)6-15(20)21/h1-2,5,10,12-13H,3-4,6-8H2,(H,20,21)
InChIKeyBMPIQNCQLQKZJB-UHFFFAOYSA-N
XLogP3.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid
CID 119210822
2-[4-[(2,4-dichlorophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443337
[2-(aminomethyl)piperidin-1-yl]-[2-(2,4-dichlorophenyl)cyclopropyl]methanone;hydrochloride
CID 119466453
2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445815
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
[2-(2,4-dichlorophenyl)cyclopropyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119648874
2-[4-[3-(3-chlorophenyl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid
CID 77134280
2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 106500352
[2-(2,4-dichlorophenyl)cyclopropyl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120570451
2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
2-[4-(4-aminocyclopent-2-ene-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 79206973
2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 114850994

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,4-dichlorophenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-(2,4-dichlorophenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid (CID 119210294) is 2-[4-[2-(2,4-dichlorophenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(2,4-dichlorophenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(2,4-dichlorophenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)C1CC1c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[4-[2-(2,4-dichlorophenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is BMPIQNCQLQKZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO3S/c17-9-1-2-11(14(18)5-9)12-7-13(12)16(22)19-3-4-23-8-10(19)6-15(20)21/h1-2,5,10,12-13H,3-4,6-8H2,(H,20,21).
What are the key properties of 2-[4-[2-(2,4-dichlorophenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-(2,4-dichlorophenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 374.29 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,4-dichlorophenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).