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

C21H22BrNO5S — CID 26819632

IUPACN-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
SMILESCc1cc2oc(C(=O)N(Cc3ccc(Br)o3)[C@H]3CCS(=O)(=O)C3)c(C)c2cc1C
InChIInChI=1S/C21H22BrNO5S/c1-12-8-17-14(3)20(28-18(17)9-13(12)2)21(24)23(10-16-4-5-19(22)27-16)15-6-7-29(25,26)11-15/h4-5,8-9,15H,6-7,10-11H2,1-3H3/t15-/m0/s1
InChIKeyCJBQBYHVOGPHLP-HNNXBMFYSA-N
MW480.38 g/mol
LogP4.54
Rot. Bonds4

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

N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide (PubChem CID 26819632) has the molecular formula C21H22BrNO5S and a molecular weight of 480.38 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
PubChem CID26819632
Molecular FormulaC21H22BrNO5S
Molecular Weight480.38 g/mol
Exact Mass479.04
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
SMILESCc1cc2oc(C(=O)N(Cc3ccc(Br)o3)[C@H]3CCS(=O)(=O)C3)c(C)c2cc1C
InChIInChI=1S/C21H22BrNO5S/c1-12-8-17-14(3)20(28-18(17)9-13(12)2)21(24)23(10-16-4-5-19(22)27-16)15-6-7-29(25,26)11-15/h4-5,8-9,15H,6-7,10-11H2,1-3H3/t15-/m0/s1
InChIKeyCJBQBYHVOGPHLP-HNNXBMFYSA-N
XLogP4.54
TPSA80.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 27309335
N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 40643298
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 35526649
N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxybenzamide
CID 40986019
N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,7-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 42387579
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide
CID 42278603
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-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 42278413
5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 55488103
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide
CID 7390201
N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 40850732

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide (CID 26819632) is N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide is Cc1cc2oc(C(=O)N(Cc3ccc(Br)o3)[C@H]3CCS(=O)(=O)C3)c(C)c2cc1C.
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
The InChIKey is CJBQBYHVOGPHLP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22BrNO5S/c1-12-8-17-14(3)20(28-18(17)9-13(12)2)21(24)23(10-16-4-5-19(22)27-16)15-6-7-29(25,26)11-15/h4-5,8-9,15H,6-7,10-11H2,1-3H3/t15-/m0/s1.
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide has a molecular weight of 480.38 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 26819632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).