propan-2-yl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate

C19H25NO2S — CID 25218940

IUPACpropan-2-yl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate
SMILESCCC(C)c1ccc(-c2c(C)sc(N)c2C(=O)OC(C)C)cc1
InChIInChI=1S/C19H25NO2S/c1-6-12(4)14-7-9-15(10-8-14)16-13(5)23-18(20)17(16)19(21)22-11(2)3/h7-12H,6,20H2,1-5H3
InChIKeyVDLBELHYTBBCCX-UHFFFAOYSA-N
MW331.48 g/mol
LogP5.38
Rot. Bonds5

About propan-2-yl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate

propan-2-yl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate (PubChem CID 25218940) has the molecular formula C19H25NO2S and a molecular weight of 331.48 g/mol. Its IUPAC name is propan-2-yl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate
PubChem CID25218940
Molecular FormulaC19H25NO2S
Molecular Weight331.48 g/mol
Exact Mass331.16
IUPAC Namepropan-2-yl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate
SMILESCCC(C)c1ccc(-c2c(C)sc(N)c2C(=O)OC(C)C)cc1
InChIInChI=1S/C19H25NO2S/c1-6-12(4)14-7-9-15(10-8-14)16-13(5)23-18(20)17(16)19(21)22-11(2)3/h7-12H,6,20H2,1-5H3
InChIKeyVDLBELHYTBBCCX-UHFFFAOYSA-N
XLogP5.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.48
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate
CID 3562935
methyl 2-amino-4-[4-[(2R)-butan-2-yl]phenyl]-5-methylthiophene-3-carboxylate
CID 903836
ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
CID 5180789
propan-2-yl 4-(4-butan-2-ylphenyl)-2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-5-methylthiophene-3-carboxylate
CID 3304694
ethyl 2-amino-4-(4-methoxy-3-methylphenyl)-5-methylthiophene-3-carboxylate
CID 82028154
ethyl 2-amino-4-(4-chloro-3-methylphenyl)-5-methylthiophene-3-carboxylate
CID 39079141
2-amino-5-methyl-4-(4-propoxyphenyl)thiophene-3-carboxylic acid
CID 39079267
methyl 2-amino-5-(diethylaminomethyl)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 39079592
2-amino-N-ethyl-4-(4-fluorophenyl)-5-methylthiophene-3-carboxamide
CID 82056985
2-amino-N,N-diethyl-5-methyl-4-phenylthiophene-3-carboxamide
CID 82056975
N-[4-(4-butan-2-ylphenyl)-3-cyano-5-methylthiophen-2-yl]butanamide
CID 4586733
ethyl 2-(4-butan-2-ylphenyl)butanoate
CID 10490801

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate (CID 25218940) is propan-2-yl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate is CCC(C)c1ccc(-c2c(C)sc(N)c2C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate?
The InChIKey is VDLBELHYTBBCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2S/c1-6-12(4)14-7-9-15(10-8-14)16-13(5)23-18(20)17(16)19(21)22-11(2)3/h7-12H,6,20H2,1-5H3.
What are the key properties of propan-2-yl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate?
propan-2-yl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate has a molecular weight of 331.48 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 25218940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).