methyl 3-[(4-tert-butylbenzoyl)amino]thiophene-2-carboxylate

C17H19NO3S — CID 2807639

IUPACmethyl 3-[(4-tert-butylbenzoyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H19NO3S/c1-17(2,3)12-7-5-11(6-8-12)15(19)18-13-9-10-22-14(13)16(20)21-4/h5-10H,1-4H3,(H,18,19)
InChIKeyABDVCOFSXBOYDJ-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.08
Rot. Bonds3

About methyl 3-[(4-tert-butylbenzoyl)amino]thiophene-2-carboxylate

methyl 3-[(4-tert-butylbenzoyl)amino]thiophene-2-carboxylate (PubChem CID 2807639) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is methyl 3-[(4-tert-butylbenzoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-tert-butylbenzoyl)amino]thiophene-2-carboxylate
PubChem CID2807639
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Namemethyl 3-[(4-tert-butylbenzoyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H19NO3S/c1-17(2,3)12-7-5-11(6-8-12)15(19)18-13-9-10-22-14(13)16(20)21-4/h5-10H,1-4H3,(H,18,19)
InChIKeyABDVCOFSXBOYDJ-UHFFFAOYSA-N
XLogP4.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-tert-butylbenzoyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-tert-butylbenzoyl)amino]thiophene-2-carboxylate (CID 2807639) is methyl 3-[(4-tert-butylbenzoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-tert-butylbenzoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-tert-butylbenzoyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 3-[(4-tert-butylbenzoyl)amino]thiophene-2-carboxylate?
The InChIKey is ABDVCOFSXBOYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-17(2,3)12-7-5-11(6-8-12)15(19)18-13-9-10-22-14(13)16(20)21-4/h5-10H,1-4H3,(H,18,19).
What are the key properties of methyl 3-[(4-tert-butylbenzoyl)amino]thiophene-2-carboxylate?
methyl 3-[(4-tert-butylbenzoyl)amino]thiophene-2-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-tert-butylbenzoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 2807639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).