N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,7-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide

C22H25NO5S — CID 42387579

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-3,5,7-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide
SMILESCc1cc(C)c2oc(C(=O)N(Cc3ccc(C)o3)[C@@H]3CCS(=O)(=O)C3)c(C)c2c1
InChIInChI=1S/C22H25NO5S/c1-13-9-14(2)20-19(10-13)16(4)21(28-20)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
InChIKeyURPXZWBKTOONRA-QGZVFWFLSA-N
MW415.51 g/mol
LogP4.09
Rot. Bonds4

About N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,7-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide

N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,7-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide (PubChem CID 42387579) 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]-3,5,7-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-3,5,7-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide
PubChem CID42387579
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-3,5,7-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide
SMILESCc1cc(C)c2oc(C(=O)N(Cc3ccc(C)o3)[C@@H]3CCS(=O)(=O)C3)c(C)c2c1
InChIInChI=1S/C22H25NO5S/c1-13-9-14(2)20-19(10-13)16(4)21(28-20)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
InChIKeyURPXZWBKTOONRA-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

Analyze N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,7-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

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]-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 27309335
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 7388981
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 26819632
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-6,8-dimethyl-4-oxochromene-2-carboxamide
CID 4859439
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide
CID 40870902
N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40643210
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide
CID 7390201
4-butoxy-3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40775792
N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 4502955
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide
CID 27314701
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide
CID 40871155

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,7-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,7-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide (CID 42387579) is N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,7-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,7-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,7-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide is Cc1cc(C)c2oc(C(=O)N(Cc3ccc(C)o3)[C@@H]3CCS(=O)(=O)C3)c(C)c2c1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,7-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide?
The InChIKey is URPXZWBKTOONRA-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-13-9-14(2)20-19(10-13)16(4)21(28-20)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]-3,5,7-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,7-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]-3,5,7-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 42387579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).