propyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate

C20H26N2O3S — CID 10156282

IUPACpropyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate
SMILESCCCOC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H26N2O3S/c1-6-11-25-18(23)17-15(12-16(26-17)20(3,4)5)22-19(24)21-14-9-7-13(2)8-10-14/h7-10,12H,6,11H2,1-5H3,(H2,21,22,24)
InChIKeyALLARHNKZGMVPC-UHFFFAOYSA-N
MW374.51 g/mol
LogP5.56
Rot. Bonds5

About propyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate

propyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate (PubChem CID 10156282) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is propyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namepropyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate
PubChem CID10156282
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Namepropyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate
SMILESCCCOC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H26N2O3S/c1-6-11-25-18(23)17-15(12-16(26-17)20(3,4)5)22-19(24)21-14-9-7-13(2)8-10-14/h7-10,12H,6,11H2,1-5H3,(H2,21,22,24)
InChIKeyALLARHNKZGMVPC-UHFFFAOYSA-N
XLogP5.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(1-methylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(thiophen-2-ylcarbamoylamino)thiophene-2-carboxylate;methyl 3-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-2-carboxylate
CID 161447260
1-(2-tert-butylphenyl)-3-(4-methylphenyl)urea
CID 841120
1-butoxy-3-(4-methylphenyl)urea
CID 5118852
5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylic acid
CID 21258343
5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylic acid
CID 21258337
ethyl 5-acetyl-4-methyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate
CID 19165568
methyl-[2-(4-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]azanium
CID 8588118
1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)urea
CID 64794146
[2-(4-methylanilino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7683646
diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate
CID 135030041
1-(2-methoxy-5-methylphenyl)-3-(4-methylphenyl)urea
CID 16640797
methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 3-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-2-carboxylate
CID 157326123

Frequently Asked Questions

What is the IUPAC name of propyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate?
The IUPAC name of propyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate (CID 10156282) is propyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate.
What is the SMILES notation for propyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate?
The canonical SMILES for propyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate is CCCOC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.
What is the InChIKey of propyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate?
The InChIKey is ALLARHNKZGMVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-6-11-25-18(23)17-15(12-16(26-17)20(3,4)5)22-19(24)21-14-9-7-13(2)8-10-14/h7-10,12H,6,11H2,1-5H3,(H2,21,22,24).
What are the key properties of propyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate?
propyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate has a molecular weight of 374.51 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 10156282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).