2-[4-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]thiomorpholin-3-yl]acetic acid

C18H22N2O4S — CID 119210511

IUPAC2-[4-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]thiomorpholin-3-yl]acetic acid
SMILESCC1CC1C(=O)Nc1ccc(C(=O)N2CCSCC2CC(=O)O)cc1
InChIInChI=1S/C18H22N2O4S/c1-11-8-15(11)17(23)19-13-4-2-12(3-5-13)18(24)20-6-7-25-10-14(20)9-16(21)22/h2-5,11,14-15H,6-10H2,1H3,(H,19,23)(H,21,22)
InChIKeyCTCIURDSVSBLCF-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.31
Rot. Bonds5

About 2-[4-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]thiomorpholin-3-yl]acetic acid

2-[4-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210511) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-[4-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210511
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name2-[4-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]thiomorpholin-3-yl]acetic acid
SMILESCC1CC1C(=O)Nc1ccc(C(=O)N2CCSCC2CC(=O)O)cc1
InChIInChI=1S/C18H22N2O4S/c1-11-8-15(11)17(23)19-13-4-2-12(3-5-13)18(24)20-6-7-25-10-14(20)9-16(21)22/h2-5,11,14-15H,6-10H2,1H3,(H,19,23)(H,21,22)
InChIKeyCTCIURDSVSBLCF-UHFFFAOYSA-N
XLogP2.31
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119211027
2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 107702692
2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 120520719
2-[4-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119211050
cis-(1S,2R)-N-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 97023007
trans-(1S,2S)-N-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 97023008
2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107971553
2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210082
2-[4-[4-(phenoxymethyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210867
2-[4-[4-(2-oxoimidazolidin-1-yl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210102

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]thiomorpholin-3-yl]acetic acid (CID 119210511) is 2-[4-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]thiomorpholin-3-yl]acetic acid is CC1CC1C(=O)Nc1ccc(C(=O)N2CCSCC2CC(=O)O)cc1.
What is the InChIKey of 2-[4-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is CTCIURDSVSBLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-11-8-15(11)17(23)19-13-4-2-12(3-5-13)18(24)20-6-7-25-10-14(20)9-16(21)22/h2-5,11,14-15H,6-10H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 2-[4-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 362.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).