methyl 2-amino-4-[4-[(2R)-butan-2-yl]phenyl]-5-methylthiophene-3-carboxylate

C17H21NO2S — CID 903836

IUPACmethyl 2-amino-4-[4-[(2R)-butan-2-yl]phenyl]-5-methylthiophene-3-carboxylate
SMILESCC[C@@H](C)c1ccc(-c2c(C)sc(N)c2C(=O)OC)cc1
InChIInChI=1S/C17H21NO2S/c1-5-10(2)12-6-8-13(9-7-12)14-11(3)21-16(18)15(14)17(19)20-4/h6-10H,5,18H2,1-4H3/t10-/m1/s1
InChIKeyQTFBTADWEOWTNH-SNVBAGLBSA-N
MW303.43 g/mol
LogP4.61
Rot. Bonds4

About methyl 2-amino-4-[4-[(2R)-butan-2-yl]phenyl]-5-methylthiophene-3-carboxylate

methyl 2-amino-4-[4-[(2R)-butan-2-yl]phenyl]-5-methylthiophene-3-carboxylate (PubChem CID 903836) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is methyl 2-amino-4-[4-[(2R)-butan-2-yl]phenyl]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-[4-[(2R)-butan-2-yl]phenyl]-5-methylthiophene-3-carboxylate
PubChem CID903836
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Namemethyl 2-amino-4-[4-[(2R)-butan-2-yl]phenyl]-5-methylthiophene-3-carboxylate
SMILESCC[C@@H](C)c1ccc(-c2c(C)sc(N)c2C(=O)OC)cc1
InChIInChI=1S/C17H21NO2S/c1-5-10(2)12-6-8-13(9-7-12)14-11(3)21-16(18)15(14)17(19)20-4/h6-10H,5,18H2,1-4H3/t10-/m1/s1
InChIKeyQTFBTADWEOWTNH-SNVBAGLBSA-N
XLogP4.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.61
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
propan-2-yl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate
CID 25218940
methyl 2-amino-5-(diethylaminomethyl)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 39079592
ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
CID 5180789
ethyl 2-amino-4-(4-methoxy-3-methylphenyl)-5-methylthiophene-3-carboxylate
CID 82028154
2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate
CID 64891834
ethyl 2-amino-4-(4-chloro-3-methylphenyl)-5-methylthiophene-3-carboxylate
CID 39079141
methyl 2-(cyclopropanecarbonylamino)-5-methyl-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 5183064
2-amino-N-ethyl-4-(4-fluorophenyl)-5-methylthiophene-3-carboxamide
CID 82056985
methyl 3-amino-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxylate
CID 83971393
2-amino-5-methyl-4-(4-propoxyphenyl)thiophene-3-carboxylic acid
CID 39079267
N-[4-(4-butan-2-ylphenyl)-3-cyano-5-methylthiophen-2-yl]butanamide
CID 4586733

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[4-[(2R)-butan-2-yl]phenyl]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-4-[4-[(2R)-butan-2-yl]phenyl]-5-methylthiophene-3-carboxylate (CID 903836) is methyl 2-amino-4-[4-[(2R)-butan-2-yl]phenyl]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-4-[4-[(2R)-butan-2-yl]phenyl]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-4-[4-[(2R)-butan-2-yl]phenyl]-5-methylthiophene-3-carboxylate is CC[C@@H](C)c1ccc(-c2c(C)sc(N)c2C(=O)OC)cc1.
What is the InChIKey of methyl 2-amino-4-[4-[(2R)-butan-2-yl]phenyl]-5-methylthiophene-3-carboxylate?
The InChIKey is QTFBTADWEOWTNH-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-5-10(2)12-6-8-13(9-7-12)14-11(3)21-16(18)15(14)17(19)20-4/h6-10H,5,18H2,1-4H3/t10-/m1/s1.
What are the key properties of methyl 2-amino-4-[4-[(2R)-butan-2-yl]phenyl]-5-methylthiophene-3-carboxylate?
methyl 2-amino-4-[4-[(2R)-butan-2-yl]phenyl]-5-methylthiophene-3-carboxylate has a molecular weight of 303.43 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[4-[(2R)-butan-2-yl]phenyl]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 903836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).