methyl 4-(tert-butylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate

C16H21NO2S — CID 70870118

IUPACmethyl 4-(tert-butylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=C(NC(C)(C)C)CC(c2ccccc2)S1
InChIInChI=1S/C16H21NO2S/c1-16(2,3)17-12-10-13(11-8-6-5-7-9-11)20-14(12)15(18)19-4/h5-9,13,17H,10H2,1-4H3
InChIKeyPAMNAHYZOYXZBO-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.64
Rot. Bonds3

About methyl 4-(tert-butylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate

methyl 4-(tert-butylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate (PubChem CID 70870118) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is methyl 4-(tert-butylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(tert-butylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate
PubChem CID70870118
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Namemethyl 4-(tert-butylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=C(NC(C)(C)C)CC(c2ccccc2)S1
InChIInChI=1S/C16H21NO2S/c1-16(2,3)17-12-10-13(11-8-6-5-7-9-11)20-14(12)15(18)19-4/h5-9,13,17H,10H2,1-4H3
InChIKeyPAMNAHYZOYXZBO-UHFFFAOYSA-N
XLogP3.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate
CID 2808529
Methyl 4-amino-2-(4-fluorophenyl)-2,3-dihydrothiophene-5-carboxylate
CID 70837903
ethyl (E)-3-amino-5-phenyl-2-thiocyanatopent-2-enoate
CID 15407477
Methyl 3-(2-(4-fluorophenyl)acetamido)-4,5-dihydrothiophene-2-carboxylate
CID 7136139
Methyl 3-(2-(benzylthio)acetamido)-4,5-dihydrothiophene-2-carboxylate
CID 3592332
Methyl 3-(2-phenylacetamido)-4,5-dihydrothiophene-2-carboxylate
CID 4458940
Methyl 3-cinnamamido-4,5-dihydrothiophene-2-carboxylate
CID 5856532
Methyl 5-(methylamino)-2,2-diphenyl-2H,4H-1,3-dithiine-6-carboxylate
CID 15161940
methyl (2E)-4-benzyl-2-(2-ethoxy-2-oxoethylidene)-6-methyl-3,6-dihydro-1,3-thiazine-5-carboxylate
CID 10617654
Ethyl 3-[(2-phenylethanethioyl)amino]but-2-enoate
CID 53632774
Methyl 4-(carbamoylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate
CID 67175732
Methyl 2-[(2-benzylsulfanylacetyl)amino]-4,4,6-trichlorocyclohexa-1,5-diene-1-carboxylate
CID 67726588

Frequently Asked Questions

What is the IUPAC name of methyl 4-(tert-butylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate?
The IUPAC name of methyl 4-(tert-butylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate (CID 70870118) is methyl 4-(tert-butylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate.
What is the SMILES notation for methyl 4-(tert-butylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate?
The canonical SMILES for methyl 4-(tert-butylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate is COC(=O)C1=C(NC(C)(C)C)CC(c2ccccc2)S1.
What is the InChIKey of methyl 4-(tert-butylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate?
The InChIKey is PAMNAHYZOYXZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-16(2,3)17-12-10-13(11-8-6-5-7-9-11)20-14(12)15(18)19-4/h5-9,13,17H,10H2,1-4H3.
What are the key properties of methyl 4-(tert-butylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate?
methyl 4-(tert-butylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate has a molecular weight of 291.42 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(tert-butylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate is sourced from PubChem (CID 70870118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).