N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide

C22H25NO5S — CID 27309335

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc(CN(C(=O)c2oc3cc(C)c(C)cc3c2C)[C@@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C22H25NO5S/c1-13-9-19-16(4)21(28-20(19)10-14(13)2)22(24)23(11-18-6-5-15(3)27-18)17-7-8-29(25,26)12-17/h5-6,9-10,17H,7-8,11-12H2,1-4H3/t17-/m1/s1
InChIKeyHDXGPFNNYRBXSY-QGZVFWFLSA-N
MW415.51 g/mol
LogP4.09
Rot. Bonds4

About N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide

N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide (PubChem CID 27309335) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide
PubChem CID27309335
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc(CN(C(=O)c2oc3cc(C)c(C)cc3c2C)[C@@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C22H25NO5S/c1-13-9-19-16(4)21(28-20(19)10-14(13)2)22(24)23(11-18-6-5-15(3)27-18)17-7-8-29(25,26)12-17/h5-6,9-10,17H,7-8,11-12H2,1-4H3/t17-/m1/s1
InChIKeyHDXGPFNNYRBXSY-QGZVFWFLSA-N
XLogP4.09
TPSA80.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 26819632
N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 40643298
N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,7-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 42387579
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 35526649
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 7388981
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide
CID 7390201
5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 35343291
N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 4502955
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 9498817
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]-4-ethoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40643210
N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 9498821

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide (CID 27309335) is N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide is Cc1ccc(CN(C(=O)c2oc3cc(C)c(C)cc3c2C)[C@@H]2CCS(=O)(=O)C2)o1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide?
The InChIKey is HDXGPFNNYRBXSY-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-13-9-19-16(4)21(28-20(19)10-14(13)2)22(24)23(11-18-6-5-15(3)27-18)17-7-8-29(25,26)12-17/h5-6,9-10,17H,7-8,11-12H2,1-4H3/t17-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide has a molecular weight of 415.51 g/mol, XLogP of 4.09, 4 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]-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 27309335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).