N-[(2-acetyl-1-benzothiophen-5-yl)methyl]-6-hydroxy-N-(2-oxopropyl)naphthalene-2-carboxamide

C25H21NO4S — CID 118857630

IUPACN-[(2-acetyl-1-benzothiophen-5-yl)methyl]-6-hydroxy-N-(2-oxopropyl)naphthalene-2-carboxamide
SMILESCC(=O)CN(Cc1ccc2sc(C(C)=O)cc2c1)C(=O)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C25H21NO4S/c1-15(27)13-26(14-17-3-8-23-21(9-17)12-24(31-23)16(2)28)25(30)20-5-4-19-11-22(29)7-6-18(19)10-20/h3-12,29H,13-14H2,1-2H3
InChIKeyREMPMLHSWBEJGD-UHFFFAOYSA-N
MW431.51 g/mol
LogP5.19
Rot. Bonds6

About N-[(2-acetyl-1-benzothiophen-5-yl)methyl]-6-hydroxy-N-(2-oxopropyl)naphthalene-2-carboxamide

N-[(2-acetyl-1-benzothiophen-5-yl)methyl]-6-hydroxy-N-(2-oxopropyl)naphthalene-2-carboxamide (PubChem CID 118857630) has the molecular formula C25H21NO4S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[(2-acetyl-1-benzothiophen-5-yl)methyl]-6-hydroxy-N-(2-oxopropyl)naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(2-acetyl-1-benzothiophen-5-yl)methyl]-6-hydroxy-N-(2-oxopropyl)naphthalene-2-carboxamide
PubChem CID118857630
Molecular FormulaC25H21NO4S
Molecular Weight431.51 g/mol
Exact Mass431.12
IUPAC NameN-[(2-acetyl-1-benzothiophen-5-yl)methyl]-6-hydroxy-N-(2-oxopropyl)naphthalene-2-carboxamide
SMILESCC(=O)CN(Cc1ccc2sc(C(C)=O)cc2c1)C(=O)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C25H21NO4S/c1-15(27)13-26(14-17-3-8-23-21(9-17)12-24(31-23)16(2)28)25(30)20-5-4-19-11-22(29)7-6-18(19)10-20/h3-12,29H,13-14H2,1-2H3
InChIKeyREMPMLHSWBEJGD-UHFFFAOYSA-N
XLogP5.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-acetyl-1-benzothiophen-5-yl)methyl]-6-hydroxy-N-(2-oxopropyl)naphthalene-2-carboxamide?
The IUPAC name of N-[(2-acetyl-1-benzothiophen-5-yl)methyl]-6-hydroxy-N-(2-oxopropyl)naphthalene-2-carboxamide (CID 118857630) is N-[(2-acetyl-1-benzothiophen-5-yl)methyl]-6-hydroxy-N-(2-oxopropyl)naphthalene-2-carboxamide.
What is the SMILES notation for N-[(2-acetyl-1-benzothiophen-5-yl)methyl]-6-hydroxy-N-(2-oxopropyl)naphthalene-2-carboxamide?
The canonical SMILES for N-[(2-acetyl-1-benzothiophen-5-yl)methyl]-6-hydroxy-N-(2-oxopropyl)naphthalene-2-carboxamide is CC(=O)CN(Cc1ccc2sc(C(C)=O)cc2c1)C(=O)c1ccc2cc(O)ccc2c1.
What is the InChIKey of N-[(2-acetyl-1-benzothiophen-5-yl)methyl]-6-hydroxy-N-(2-oxopropyl)naphthalene-2-carboxamide?
The InChIKey is REMPMLHSWBEJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4S/c1-15(27)13-26(14-17-3-8-23-21(9-17)12-24(31-23)16(2)28)25(30)20-5-4-19-11-22(29)7-6-18(19)10-20/h3-12,29H,13-14H2,1-2H3.
What are the key properties of N-[(2-acetyl-1-benzothiophen-5-yl)methyl]-6-hydroxy-N-(2-oxopropyl)naphthalene-2-carboxamide?
N-[(2-acetyl-1-benzothiophen-5-yl)methyl]-6-hydroxy-N-(2-oxopropyl)naphthalene-2-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-acetyl-1-benzothiophen-5-yl)methyl]-6-hydroxy-N-(2-oxopropyl)naphthalene-2-carboxamide is sourced from PubChem (CID 118857630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).