methyl 3-amino-4-(4-tert-butylphenyl)thiophene-2-carboxylate

C16H19NO2S — CID 83971360

IUPACmethyl 3-amino-4-(4-tert-butylphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2ccc(C(C)(C)C)cc2)c1N
InChIInChI=1S/C16H19NO2S/c1-16(2,3)11-7-5-10(6-8-11)12-9-20-14(13(12)17)15(18)19-4/h5-9H,17H2,1-4H3
InChIKeyVRJUWBPMWPYEKJ-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.08
Rot. Bonds2

About methyl 3-amino-4-(4-tert-butylphenyl)thiophene-2-carboxylate

methyl 3-amino-4-(4-tert-butylphenyl)thiophene-2-carboxylate (PubChem CID 83971360) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is methyl 3-amino-4-(4-tert-butylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-(4-tert-butylphenyl)thiophene-2-carboxylate
PubChem CID83971360
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Namemethyl 3-amino-4-(4-tert-butylphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2ccc(C(C)(C)C)cc2)c1N
InChIInChI=1S/C16H19NO2S/c1-16(2,3)11-7-5-10(6-8-11)12-9-20-14(13(12)17)15(18)19-4/h5-9H,17H2,1-4H3
InChIKeyVRJUWBPMWPYEKJ-UHFFFAOYSA-N
XLogP4.08
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-4-(2,5-dimethylphenyl)thiophene-2-carboxylate
CID 83971378
methyl 3-amino-4-chlorothiophene-2-carboxylate
CID 22139844
methyl 3-amino-4-methylsulfonylthiophene-2-carboxylate
CID 2778572
methyl 3-hydroxy-4-phenylthiophene-2-carboxylate
CID 54696198
methyl 3-amino-4-propan-2-ylsulfonylthiophene-2-carboxylate
CID 2778568
2-amino-4-(4-tert-butylphenyl)thiophene-3-carbonitrile
CID 71565192
methyl 3-(dimethylaminomethylideneamino)-4-(4-methoxyphenyl)thiophene-2-carboxylate
CID 75466311
methyl 4-(4-methoxyphenyl)-3-pyrrol-1-ylthiophene-2-carboxylate
CID 10448289
(1S,2S,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 28963679
(1R,2R,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99719397
methyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 6241127
methyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 5210052

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(4-tert-butylphenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-(4-tert-butylphenyl)thiophene-2-carboxylate (CID 83971360) is methyl 3-amino-4-(4-tert-butylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-(4-tert-butylphenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-(4-tert-butylphenyl)thiophene-2-carboxylate is COC(=O)c1scc(-c2ccc(C(C)(C)C)cc2)c1N.
What is the InChIKey of methyl 3-amino-4-(4-tert-butylphenyl)thiophene-2-carboxylate?
The InChIKey is VRJUWBPMWPYEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-16(2,3)11-7-5-10(6-8-11)12-9-20-14(13(12)17)15(18)19-4/h5-9H,17H2,1-4H3.
What are the key properties of methyl 3-amino-4-(4-tert-butylphenyl)thiophene-2-carboxylate?
methyl 3-amino-4-(4-tert-butylphenyl)thiophene-2-carboxylate has a molecular weight of 289.40 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(4-tert-butylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 83971360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).