N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide

C22H23NO5S — CID 40643480

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCOc1cccc(CN(C(=O)c2oc3ccccc3c2C)[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C22H23NO5S/c1-15-19-8-3-4-9-20(19)28-21(15)22(24)23(17-10-11-29(25,26)14-17)13-16-6-5-7-18(12-16)27-2/h3-9,12,17H,10-11,13-14H2,1-2H3/t17-/m1/s1
InChIKeyKQWHNULUYHWRIK-QGZVFWFLSA-N
MW413.50 g/mol
LogP3.58
Rot. Bonds5

About N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide

N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 40643480) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID40643480
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCOc1cccc(CN(C(=O)c2oc3ccccc3c2C)[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C22H23NO5S/c1-15-19-8-3-4-9-20(19)28-21(15)22(24)23(17-10-11-29(25,26)14-17)13-16-6-5-7-18(12-16)27-2/h3-9,12,17H,10-11,13-14H2,1-2H3/t17-/m1/s1
InChIKeyKQWHNULUYHWRIK-QGZVFWFLSA-N
XLogP3.58
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 27316511
N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 40850732
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 3351955
N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 4502955
N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 2964640
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643442
N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 9498821
N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643441
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide
CID 7390201
N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 41027812
N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 18879923
N-[(3S)-1,1-dioxothiolan-3-yl]-5-methoxy-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
CID 30826414

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide (CID 40643480) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide is COc1cccc(CN(C(=O)c2oc3ccccc3c2C)[C@@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is KQWHNULUYHWRIK-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-15-19-8-3-4-9-20(19)28-21(15)22(24)23(17-10-11-29(25,26)14-17)13-16-6-5-7-18(12-16)27-2/h3-9,12,17H,10-11,13-14H2,1-2H3/t17-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 40643480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).