methyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate

C22H21NO5S — CID 110210068

IUPACmethyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C22H21NO5S/c1-27-22(26)18(10-11-29-2)23-20(24)16-8-5-7-14(12-16)17-13-15-6-3-4-9-19(15)28-21(17)25/h3-9,12-13,18H,10-11H2,1-2H3,(H,23,24)
InChIKeyHMDRSXLEKGWHHC-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.48
Rot. Bonds7

About methyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate

methyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate (PubChem CID 110210068) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate
PubChem CID110210068
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Namemethyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C22H21NO5S/c1-27-22(26)18(10-11-29-2)23-20(24)16-8-5-7-14(12-16)17-13-15-6-3-4-9-19(15)28-21(17)25/h3-9,12-13,18H,10-11H2,1-2H3,(H,23,24)
InChIKeyHMDRSXLEKGWHHC-UHFFFAOYSA-N
XLogP3.48
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate with MolForge

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Related Compounds

(2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid
CID 7095122
3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]pentanoic acid
CID 4838410
(2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate
CID 7094528
methyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22862374
methyl 4-methylsulfanyl-2-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate
CID 45245990
2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 24709322
N-[1-(1-adamantyl)ethyl]-3-(2-oxochromen-3-yl)benzamide
CID 3929937
N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295
3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide
CID 3790128
methyl (2R)-4-methylsulfanyl-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoate
CID 9427242
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3659488

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate?
The IUPAC name of methyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate (CID 110210068) is methyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate is COC(=O)C(CCSC)NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1.
What is the InChIKey of methyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate?
The InChIKey is HMDRSXLEKGWHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-27-22(26)18(10-11-29-2)23-20(24)16-8-5-7-14(12-16)17-13-15-6-3-4-9-19(15)28-21(17)25/h3-9,12-13,18H,10-11H2,1-2H3,(H,23,24).
What are the key properties of methyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate?
methyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate has a molecular weight of 411.48 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate is sourced from PubChem (CID 110210068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).