(1-anilino-1-oxopropan-2-yl) 5-methyl-4-propylthiophene-2-carboxylate

C18H21NO3S — CID 16516818

IUPAC(1-anilino-1-oxopropan-2-yl) 5-methyl-4-propylthiophene-2-carboxylate
SMILESCCCc1cc(C(=O)OC(C)C(=O)Nc2ccccc2)sc1C
InChIInChI=1S/C18H21NO3S/c1-4-8-14-11-16(23-13(14)3)18(21)22-12(2)17(20)19-15-9-6-5-7-10-15/h5-7,9-12H,4,8H2,1-3H3,(H,19,20)
InChIKeyBTGZXLXMRYQJKR-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.19
Rot. Bonds6

About (1-anilino-1-oxopropan-2-yl) 5-methyl-4-propylthiophene-2-carboxylate

(1-anilino-1-oxopropan-2-yl) 5-methyl-4-propylthiophene-2-carboxylate (PubChem CID 16516818) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (1-anilino-1-oxopropan-2-yl) 5-methyl-4-propylthiophene-2-carboxylate.

Molecular Properties

Compound Name(1-anilino-1-oxopropan-2-yl) 5-methyl-4-propylthiophene-2-carboxylate
PubChem CID16516818
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(1-anilino-1-oxopropan-2-yl) 5-methyl-4-propylthiophene-2-carboxylate
SMILESCCCc1cc(C(=O)OC(C)C(=O)Nc2ccccc2)sc1C
InChIInChI=1S/C18H21NO3S/c1-4-8-14-11-16(23-13(14)3)18(21)22-12(2)17(20)19-15-9-6-5-7-10-15/h5-7,9-12H,4,8H2,1-3H3,(H,19,20)
InChIKeyBTGZXLXMRYQJKR-UHFFFAOYSA-N
XLogP4.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801013
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5-methyl-4-propylthiophene-2-carboxylate
CID 8576157
[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5-methyl-4-propylthiophene-2-carboxylate
CID 8576163
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7683618
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801059
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418958
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 42982323
(1-anilino-1-oxopropan-2-yl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509431
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801075
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 7972757
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651295
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418679

Frequently Asked Questions

What is the IUPAC name of (1-anilino-1-oxopropan-2-yl) 5-methyl-4-propylthiophene-2-carboxylate?
The IUPAC name of (1-anilino-1-oxopropan-2-yl) 5-methyl-4-propylthiophene-2-carboxylate (CID 16516818) is (1-anilino-1-oxopropan-2-yl) 5-methyl-4-propylthiophene-2-carboxylate.
What is the SMILES notation for (1-anilino-1-oxopropan-2-yl) 5-methyl-4-propylthiophene-2-carboxylate?
The canonical SMILES for (1-anilino-1-oxopropan-2-yl) 5-methyl-4-propylthiophene-2-carboxylate is CCCc1cc(C(=O)OC(C)C(=O)Nc2ccccc2)sc1C.
What is the InChIKey of (1-anilino-1-oxopropan-2-yl) 5-methyl-4-propylthiophene-2-carboxylate?
The InChIKey is BTGZXLXMRYQJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-4-8-14-11-16(23-13(14)3)18(21)22-12(2)17(20)19-15-9-6-5-7-10-15/h5-7,9-12H,4,8H2,1-3H3,(H,19,20).
What are the key properties of (1-anilino-1-oxopropan-2-yl) 5-methyl-4-propylthiophene-2-carboxylate?
(1-anilino-1-oxopropan-2-yl) 5-methyl-4-propylthiophene-2-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anilino-1-oxopropan-2-yl) 5-methyl-4-propylthiophene-2-carboxylate is sourced from PubChem (CID 16516818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).