5-(4-acetylphenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide

C26H28N2O4S — CID 44532957

IUPAC5-(4-acetylphenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=O)c2ccc(-c3ccc(C(C)=O)cc3)s2)ccc1OCCN1CCCC1
InChIInChI=1S/C26H28N2O4S/c1-18(29)19-5-7-20(8-6-19)24-11-12-25(33-24)26(30)27-21-9-10-22(23(17-21)31-2)32-16-15-28-13-3-4-14-28/h5-12,17H,3-4,13-16H2,1-2H3,(H,27,30)
InChIKeyPFZFDKPJSUQVHJ-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.35
Rot. Bonds9

About 5-(4-acetylphenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide

5-(4-acetylphenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide (PubChem CID 44532957) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is 5-(4-acetylphenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-acetylphenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide
PubChem CID44532957
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name5-(4-acetylphenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=O)c2ccc(-c3ccc(C(C)=O)cc3)s2)ccc1OCCN1CCCC1
InChIInChI=1S/C26H28N2O4S/c1-18(29)19-5-7-20(8-6-19)24-11-12-25(33-24)26(30)27-21-9-10-22(23(17-21)31-2)32-16-15-28-13-3-4-14-28/h5-12,17H,3-4,13-16H2,1-2H3,(H,27,30)
InChIKeyPFZFDKPJSUQVHJ-UHFFFAOYSA-N
XLogP5.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylphenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-(4-acetylphenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide (CID 44532957) is 5-(4-acetylphenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-acetylphenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(4-acetylphenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide is COc1cc(NC(=O)c2ccc(-c3ccc(C(C)=O)cc3)s2)ccc1OCCN1CCCC1.
What is the InChIKey of 5-(4-acetylphenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide?
The InChIKey is PFZFDKPJSUQVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-18(29)19-5-7-20(8-6-19)24-11-12-25(33-24)26(30)27-21-9-10-22(23(17-21)31-2)32-16-15-28-13-3-4-14-28/h5-12,17H,3-4,13-16H2,1-2H3,(H,27,30).
What are the key properties of 5-(4-acetylphenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide?
5-(4-acetylphenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylphenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 44532957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).