ethyl 3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate

C18H21NO3S — CID 2353845

IUPACethyl 3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(C(C)C)cc2)cc1C
InChIInChI=1S/C18H21NO3S/c1-5-22-18(21)16-12(4)10-15(23-16)19-17(20)14-8-6-13(7-9-14)11(2)3/h6-11H,5H2,1-4H3,(H,19,20)
InChIKeyHCWVUFBTCNOAKX-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.61
Rot. Bonds5

About ethyl 3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate

ethyl 3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate (PubChem CID 2353845) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is ethyl 3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
PubChem CID2353845
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Nameethyl 3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(C(C)C)cc2)cc1C
InChIInChI=1S/C18H21NO3S/c1-5-22-18(21)16-12(4)10-15(23-16)19-17(20)14-8-6-13(7-9-14)11(2)3/h6-11H,5H2,1-4H3,(H,19,20)
InChIKeyHCWVUFBTCNOAKX-UHFFFAOYSA-N
XLogP4.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[(3,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 7942302
ethyl 5-[[4-(difluoromethoxy)benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4813440
ethyl 3-methyl-5-(thiophene-3-carbonylamino)thiophene-2-carboxylate
CID 43406104
ethyl 4-cyano-3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 1406483
ethyl 5-[(6-methoxypyridine-3-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 134015968
ethyl 5-[(3,5-dinitrobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 55331730
ethyl 3-methyl-5-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]thiophene-2-carboxylate
CID 51146237
ethyl 5-[(5-chlorofuran-2-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 43406103
ethyl 5-ethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
CID 1406514
ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
ethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate
CID 8000608
ethyl 5-[[2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 18205704

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate (CID 2353845) is ethyl 3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(C(C)C)cc2)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate?
The InChIKey is HCWVUFBTCNOAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-5-22-18(21)16-12(4)10-15(23-16)19-17(20)14-8-6-13(7-9-14)11(2)3/h6-11H,5H2,1-4H3,(H,19,20).
What are the key properties of ethyl 3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 2353845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).