propan-2-yl 4-methylsulfanyl-2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]butanoate

C18H22F3N3O3S2 — CID 3670358

IUPACpropan-2-yl 4-methylsulfanyl-2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]butanoate
SMILESCSCCC(NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1)C(=O)OC(C)C
InChIInChI=1S/C18H22F3N3O3S2/c1-10(2)27-17(26)11(7-8-28-4)22-16(25)14-6-5-13(29-14)12-9-15(18(19,20)21)23-24(12)3/h5-6,9-11H,7-8H2,1-4H3,(H,22,25)
InChIKeyANQHPMBKRRBBOB-UHFFFAOYSA-N
MW449.52 g/mol
LogP3.97
Rot. Bonds8

About propan-2-yl 4-methylsulfanyl-2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]butanoate

propan-2-yl 4-methylsulfanyl-2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]butanoate (PubChem CID 3670358) has the molecular formula C18H22F3N3O3S2 and a molecular weight of 449.52 g/mol. Its IUPAC name is propan-2-yl 4-methylsulfanyl-2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-methylsulfanyl-2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]butanoate
PubChem CID3670358
Molecular FormulaC18H22F3N3O3S2
Molecular Weight449.52 g/mol
Exact Mass449.11
IUPAC Namepropan-2-yl 4-methylsulfanyl-2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]butanoate
SMILESCSCCC(NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1)C(=O)OC(C)C
InChIInChI=1S/C18H22F3N3O3S2/c1-10(2)27-17(26)11(7-8-28-4)22-16(25)14-6-5-13(29-14)12-9-15(18(19,20)21)23-24(12)3/h5-6,9-11H,7-8H2,1-4H3,(H,22,25)
InChIKeyANQHPMBKRRBBOB-UHFFFAOYSA-N
XLogP3.97
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 4-methylsulfanyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoate
CID 3859913
5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-prop-2-ynylthiophene-2-carboxamide
CID 3859816
propan-2-yl 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-4-methylsulfanylbutanoate
CID 74224944
5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-piperidin-1-ylphenyl)thiophene-2-carboxamide
CID 74226495
propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 91979303
5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylthiophene-2-sulfonamide
CID 23548851
5-(5-bromothiophen-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole
CID 116861950
(3S)-3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]sulfonylamino]pentanoic acid
CID 89472605
propan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate
CID 3855823
propan-2-yl 2-[(4-methoxythiophene-3-carbonyl)amino]-4-methylsulfanylbutanoate
CID 3288090
5-(4-methylsulfanylbutan-2-ylcarbamoyl)thiophene-2-carboxylic acid
CID 115730420
propan-2-yl 2-(benzhydrylcarbamothioylamino)-4-methylsulfanylbutanoate
CID 3820685

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-methylsulfanyl-2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]butanoate?
The IUPAC name of propan-2-yl 4-methylsulfanyl-2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]butanoate (CID 3670358) is propan-2-yl 4-methylsulfanyl-2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]butanoate.
What is the SMILES notation for propan-2-yl 4-methylsulfanyl-2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]butanoate?
The canonical SMILES for propan-2-yl 4-methylsulfanyl-2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]butanoate is CSCCC(NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-methylsulfanyl-2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]butanoate?
The InChIKey is ANQHPMBKRRBBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O3S2/c1-10(2)27-17(26)11(7-8-28-4)22-16(25)14-6-5-13(29-14)12-9-15(18(19,20)21)23-24(12)3/h5-6,9-11H,7-8H2,1-4H3,(H,22,25).
What are the key properties of propan-2-yl 4-methylsulfanyl-2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]butanoate?
propan-2-yl 4-methylsulfanyl-2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]butanoate has a molecular weight of 449.52 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-methylsulfanyl-2-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]butanoate is sourced from PubChem (CID 3670358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).