N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide

C25H29NO4S — CID 2975647

IUPACN-(1,1-dioxothiolan-3-yl)-2-(5-methyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide
SMILESCc1ccc2occ(CC(=O)N(Cc3ccc(C(C)C)cc3)C3CCS(=O)(=O)C3)c2c1
InChIInChI=1S/C25H29NO4S/c1-17(2)20-7-5-19(6-8-20)14-26(22-10-11-31(28,29)16-22)25(27)13-21-15-30-24-9-4-18(3)12-23(21)24/h4-9,12,15,17,22H,10-11,13-14,16H2,1-3H3
InChIKeyPMXFZBONQCTPOC-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.62
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide

N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide (PubChem CID 2975647) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(5-methyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide
PubChem CID2975647
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(5-methyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide
SMILESCc1ccc2occ(CC(=O)N(Cc3ccc(C(C)C)cc3)C3CCS(=O)(=O)C3)c2c1
InChIInChI=1S/C25H29NO4S/c1-17(2)20-7-5-19(6-8-20)14-26(22-10-11-31(28,29)16-22)25(27)13-21-15-30-24-9-4-18(3)12-23(21)24/h4-9,12,15,17,22H,10-11,13-14,16H2,1-3H3
InChIKeyPMXFZBONQCTPOC-UHFFFAOYSA-N
XLogP4.62
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide (CID 2975647) is N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide is Cc1ccc2occ(CC(=O)N(Cc3ccc(C(C)C)cc3)C3CCS(=O)(=O)C3)c2c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The InChIKey is PMXFZBONQCTPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4S/c1-17(2)20-7-5-19(6-8-20)14-26(22-10-11-31(28,29)16-22)25(27)13-21-15-30-24-9-4-18(3)12-23(21)24/h4-9,12,15,17,22H,10-11,13-14,16H2,1-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide has a molecular weight of 439.58 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide is sourced from PubChem (CID 2975647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).