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

C16H17NO3S — CID 896134

IUPACmethyl 3-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H17NO3S/c1-10(2)11-4-6-12(7-5-11)15(18)17-13-8-9-21-14(13)16(19)20-3/h4-10H,1-3H3,(H,17,18)
InChIKeyAGKJEXHCYJVYBJ-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.91
Rot. Bonds4

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

methyl 3-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate (PubChem CID 896134) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl 3-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
PubChem CID896134
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Namemethyl 3-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H17NO3S/c1-10(2)11-4-6-12(7-5-11)15(18)17-13-8-9-21-14(13)16(19)20-3/h4-10H,1-3H3,(H,17,18)
InChIKeyAGKJEXHCYJVYBJ-UHFFFAOYSA-N
XLogP3.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate (CID 896134) is methyl 3-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of methyl 3-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate?
The InChIKey is AGKJEXHCYJVYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-10(2)11-4-6-12(7-5-11)15(18)17-13-8-9-21-14(13)16(19)20-3/h4-10H,1-3H3,(H,17,18).
What are the key properties of methyl 3-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate?
methyl 3-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 896134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).