propan-2-yl 4,5-dimethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate

C20H25NO3S — CID 5211672

IUPACpropan-2-yl 4,5-dimethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
SMILESCc1sc(NC(=O)c2ccc(C(C)C)cc2)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C20H25NO3S/c1-11(2)15-7-9-16(10-8-15)18(22)21-19-17(13(5)14(6)25-19)20(23)24-12(3)4/h7-12H,1-6H3,(H,21,22)
InChIKeyWAJZPSBSTOWXBH-UHFFFAOYSA-N
MW359.49 g/mol
LogP5.31
Rot. Bonds5

About propan-2-yl 4,5-dimethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate

propan-2-yl 4,5-dimethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate (PubChem CID 5211672) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is propan-2-yl 4,5-dimethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4,5-dimethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
PubChem CID5211672
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Namepropan-2-yl 4,5-dimethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
SMILESCc1sc(NC(=O)c2ccc(C(C)C)cc2)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C20H25NO3S/c1-11(2)15-7-9-16(10-8-15)18(22)21-19-17(13(5)14(6)25-19)20(23)24-12(3)4/h7-12H,1-6H3,(H,21,22)
InChIKeyWAJZPSBSTOWXBH-UHFFFAOYSA-N
XLogP5.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.49
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-[(4-chloro-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3678842
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
dipropan-2-yl 5-[(4-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1358488
dipropan-2-yl 5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5166720
propan-2-yl 2-(3,3-diphenylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4205923
propan-2-yl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3337583
propan-2-yl 2-[(5-chloro-2-methoxybenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 5185070
methyl 4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1001361
propan-2-yl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841124
4,5-dimethyl-2-[(4-propan-2-yloxybenzoyl)amino]thiophene-3-carboxamide
CID 4951886
propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5191274
6-[(4,5-dimethyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2862774

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4,5-dimethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 4,5-dimethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate (CID 5211672) is propan-2-yl 4,5-dimethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 4,5-dimethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 4,5-dimethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate is Cc1sc(NC(=O)c2ccc(C(C)C)cc2)c(C(=O)OC(C)C)c1C.
What is the InChIKey of propan-2-yl 4,5-dimethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is WAJZPSBSTOWXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-11(2)15-7-9-16(10-8-15)18(22)21-19-17(13(5)14(6)25-19)20(23)24-12(3)4/h7-12H,1-6H3,(H,21,22).
What are the key properties of propan-2-yl 4,5-dimethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate?
propan-2-yl 4,5-dimethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 359.49 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4,5-dimethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 5211672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).