methyl 6-[[2-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)prop-2-enoyl]carbamoylamino]hexanoate

C22H25FN2O4S — CID 68536410

IUPACmethyl 6-[[2-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)prop-2-enoyl]carbamoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)NC(=O)C(=Cc1cc(C)cs1)c1ccc(F)cc1
InChIInChI=1S/C22H25FN2O4S/c1-15-12-18(30-14-15)13-19(16-7-9-17(23)10-8-16)21(27)25-22(28)24-11-5-3-4-6-20(26)29-2/h7-10,12-14H,3-6,11H2,1-2H3,(H2,24,25,27,28)
InChIKeySLMQUOBTGXJRDM-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.30
Rot. Bonds9

About methyl 6-[[2-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)prop-2-enoyl]carbamoylamino]hexanoate

methyl 6-[[2-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)prop-2-enoyl]carbamoylamino]hexanoate (PubChem CID 68536410) has the molecular formula C22H25FN2O4S and a molecular weight of 432.52 g/mol. Its IUPAC name is methyl 6-[[2-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)prop-2-enoyl]carbamoylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[2-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)prop-2-enoyl]carbamoylamino]hexanoate
PubChem CID68536410
Molecular FormulaC22H25FN2O4S
Molecular Weight432.52 g/mol
Exact Mass432.15
IUPAC Namemethyl 6-[[2-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)prop-2-enoyl]carbamoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)NC(=O)C(=Cc1cc(C)cs1)c1ccc(F)cc1
InChIInChI=1S/C22H25FN2O4S/c1-15-12-18(30-14-15)13-19(16-7-9-17(23)10-8-16)21(27)25-22(28)24-11-5-3-4-6-20(26)29-2/h7-10,12-14H,3-6,11H2,1-2H3,(H2,24,25,27,28)
InChIKeySLMQUOBTGXJRDM-UHFFFAOYSA-N
XLogP4.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-6-[[2-(4-methoxyphenyl)-3-(4-methylthiophen-2-yl)prop-2-enoyl]amino]hexanamide
CID 173087169
6-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]carbamoylamino]-N-hydroxyhexanamide
CID 140553182
methyl 6-[(4-fluoro-2-methoxyphenyl)carbamoylamino]hexanoate
CID 78890634
6-[[(E)-3-(5-chlorothiophen-2-yl)-2-(4-fluorophenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide
CID 87243849
methyl 7-[(2,4-dimethylphenyl)carbamoylamino]heptanoate
CID 75526025
methyl 6-[(3-fluoro-4-methylphenyl)carbamoylamino]hexanoate
CID 86914045
methyl 6-[(5-bromothiophene-3-carbonyl)amino]hexanoate
CID 43423629
6-[[3-(3,4-difluorophenyl)-2-(4-fluorophenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide
CID 74374695
7-[[(Z)-2-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoyl]amino]-N-hydroxyheptanamide
CID 140553186
methyl 6-(1H-indazole-6-carbonylamino)hexanoate
CID 43423425
methyl 6-[(3-amino-4-methylbenzoyl)amino]hexanoate
CID 110488216
methyl 5-[2-(2-fluorophenyl)ethylcarbamoylamino]pentanoate
CID 60591384

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)prop-2-enoyl]carbamoylamino]hexanoate?
The IUPAC name of methyl 6-[[2-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)prop-2-enoyl]carbamoylamino]hexanoate (CID 68536410) is methyl 6-[[2-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)prop-2-enoyl]carbamoylamino]hexanoate.
What is the SMILES notation for methyl 6-[[2-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)prop-2-enoyl]carbamoylamino]hexanoate?
The canonical SMILES for methyl 6-[[2-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)prop-2-enoyl]carbamoylamino]hexanoate is COC(=O)CCCCCNC(=O)NC(=O)C(=Cc1cc(C)cs1)c1ccc(F)cc1.
What is the InChIKey of methyl 6-[[2-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)prop-2-enoyl]carbamoylamino]hexanoate?
The InChIKey is SLMQUOBTGXJRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4S/c1-15-12-18(30-14-15)13-19(16-7-9-17(23)10-8-16)21(27)25-22(28)24-11-5-3-4-6-20(26)29-2/h7-10,12-14H,3-6,11H2,1-2H3,(H2,24,25,27,28).
What are the key properties of methyl 6-[[2-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)prop-2-enoyl]carbamoylamino]hexanoate?
methyl 6-[[2-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)prop-2-enoyl]carbamoylamino]hexanoate has a molecular weight of 432.52 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)prop-2-enoyl]carbamoylamino]hexanoate is sourced from PubChem (CID 68536410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).