methyl 4-benzylsulfanyl-5-(2,2-dimethylpropanoylamino)thiophene-3-carboxylate

C18H21NO3S2 — CID 991922

IUPACmethyl 4-benzylsulfanyl-5-(2,2-dimethylpropanoylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1csc(NC(=O)C(C)(C)C)c1SCc1ccccc1
InChIInChI=1S/C18H21NO3S2/c1-18(2,3)17(21)19-15-14(13(11-24-15)16(20)22-4)23-10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,19,21)
InChIKeyWLCDWHOAVKKKDI-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.81
Rot. Bonds5

About methyl 4-benzylsulfanyl-5-(2,2-dimethylpropanoylamino)thiophene-3-carboxylate

methyl 4-benzylsulfanyl-5-(2,2-dimethylpropanoylamino)thiophene-3-carboxylate (PubChem CID 991922) has the molecular formula C18H21NO3S2 and a molecular weight of 363.50 g/mol. Its IUPAC name is methyl 4-benzylsulfanyl-5-(2,2-dimethylpropanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-benzylsulfanyl-5-(2,2-dimethylpropanoylamino)thiophene-3-carboxylate
PubChem CID991922
Molecular FormulaC18H21NO3S2
Molecular Weight363.50 g/mol
Exact Mass363.10
IUPAC Namemethyl 4-benzylsulfanyl-5-(2,2-dimethylpropanoylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1csc(NC(=O)C(C)(C)C)c1SCc1ccccc1
InChIInChI=1S/C18H21NO3S2/c1-18(2,3)17(21)19-15-14(13(11-24-15)16(20)22-4)23-10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,19,21)
InChIKeyWLCDWHOAVKKKDI-UHFFFAOYSA-N
XLogP4.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-2-benzylsulfanylbenzoate
CID 15430886
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2-dimethylpropanamide
CID 3591785
methyl 4-benzylsulfanyl-2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate
CID 10671561
methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 546733
methyl 5-benzylsulfanyl-2-chloro-4-fluorobenzoate
CID 129242253
methyl 2-[4-(phenylsulfanylmethyl)phenyl]benzoate
CID 141275398
methyl 2-benzylsulfanylpyrimidine-5-carboxylate
CID 57450173
N-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide
CID 20712298
methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate
CID 23520841
ethyl 2-(2,2-dimethylpropanoylamino)-5-[(1S)-1-phenylethyl]thiophene-3-carboxylate
CID 92760384
(3-benzylsulfanylthiophen-2-yl) methyl carbonate
CID 22362910
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenoxy)-2-methylpropanamide
CID 16549557

Frequently Asked Questions

What is the IUPAC name of methyl 4-benzylsulfanyl-5-(2,2-dimethylpropanoylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-benzylsulfanyl-5-(2,2-dimethylpropanoylamino)thiophene-3-carboxylate (CID 991922) is methyl 4-benzylsulfanyl-5-(2,2-dimethylpropanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-benzylsulfanyl-5-(2,2-dimethylpropanoylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-benzylsulfanyl-5-(2,2-dimethylpropanoylamino)thiophene-3-carboxylate is COC(=O)c1csc(NC(=O)C(C)(C)C)c1SCc1ccccc1.
What is the InChIKey of methyl 4-benzylsulfanyl-5-(2,2-dimethylpropanoylamino)thiophene-3-carboxylate?
The InChIKey is WLCDWHOAVKKKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S2/c1-18(2,3)17(21)19-15-14(13(11-24-15)16(20)22-4)23-10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,19,21).
What are the key properties of methyl 4-benzylsulfanyl-5-(2,2-dimethylpropanoylamino)thiophene-3-carboxylate?
methyl 4-benzylsulfanyl-5-(2,2-dimethylpropanoylamino)thiophene-3-carboxylate has a molecular weight of 363.50 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzylsulfanyl-5-(2,2-dimethylpropanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 991922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).