N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

C24H27NO5S — CID 3738243

IUPACN-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(CN(C(=O)c2oc3cc(C)ccc3c2C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H27NO5S/c1-4-29-20-8-6-18(7-9-20)14-25(19-11-12-31(27,28)15-19)24(26)23-17(3)21-10-5-16(2)13-22(21)30-23/h5-10,13,19H,4,11-12,14-15H2,1-3H3
InChIKeyZLVKSXKDZAOYEG-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.28
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide (PubChem CID 3738243) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
PubChem CID3738243
Molecular FormulaC24H27NO5S
Molecular Weight441.55 g/mol
Exact Mass441.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(CN(C(=O)c2oc3cc(C)ccc3c2C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H27NO5S/c1-4-29-20-8-6-18(7-9-20)14-25(19-11-12-31(27,28)15-19)24(26)23-17(3)21-10-5-16(2)13-22(21)30-23/h5-10,13,19H,4,11-12,14-15H2,1-3H3
InChIKeyZLVKSXKDZAOYEG-UHFFFAOYSA-N
XLogP4.28
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide (CID 3738243) is N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide is CCOc1ccc(CN(C(=O)c2oc3cc(C)ccc3c2C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide?
The InChIKey is ZLVKSXKDZAOYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5S/c1-4-29-20-8-6-18(7-9-20)14-25(19-11-12-31(27,28)15-19)24(26)23-17(3)21-10-5-16(2)13-22(21)30-23/h5-10,13,19H,4,11-12,14-15H2,1-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 3738243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).