N-[(3S)-1,1-dioxothiolan-3-yl]-5-methoxy-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide

C19H25NO5S — CID 30826414

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-5-methoxy-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
SMILESCOc1ccc2oc(C(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)c(C)c2c1
InChIInChI=1S/C19H25NO5S/c1-12(2)10-20(14-7-8-26(22,23)11-14)19(21)18-13(3)16-9-15(24-4)5-6-17(16)25-18/h5-6,9,12,14H,7-8,10-11H2,1-4H3/t14-/m0/s1
InChIKeyUNTQSMCNBDYCER-AWEZNQCLSA-N
MW379.48 g/mol
LogP3.04
Rot. Bonds5

About N-[(3S)-1,1-dioxothiolan-3-yl]-5-methoxy-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide

N-[(3S)-1,1-dioxothiolan-3-yl]-5-methoxy-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide (PubChem CID 30826414) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-5-methoxy-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-5-methoxy-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
PubChem CID30826414
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-5-methoxy-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
SMILESCOc1ccc2oc(C(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)c(C)c2c1
InChIInChI=1S/C19H25NO5S/c1-12(2)10-20(14-7-8-26(22,23)11-14)19(21)18-13(3)16-9-15(24-4)5-6-17(16)25-18/h5-6,9,12,14H,7-8,10-11H2,1-4H3/t14-/m0/s1
InChIKeyUNTQSMCNBDYCER-AWEZNQCLSA-N
XLogP3.04
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-5-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 9344385
N-(1,1-dioxothiolan-3-yl)-5-methoxy-N',N',3-trimethyl-1-benzofuran-2-carbohydrazide
CID 55394465
N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 2964640
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 27316511
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 40643480
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 94020732
N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 40643298
N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 4502955
5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 55488103
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 9498817
2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid
CID 119211405
N-[(3R)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 27309335

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-5-methoxy-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-5-methoxy-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide (CID 30826414) is N-[(3S)-1,1-dioxothiolan-3-yl]-5-methoxy-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-5-methoxy-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-5-methoxy-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide is COc1ccc2oc(C(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)c(C)c2c1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-5-methoxy-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide?
The InChIKey is UNTQSMCNBDYCER-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25NO5S/c1-12(2)10-20(14-7-8-26(22,23)11-14)19(21)18-13(3)16-9-15(24-4)5-6-17(16)25-18/h5-6,9,12,14H,7-8,10-11H2,1-4H3/t14-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-5-methoxy-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-5-methoxy-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide has a molecular weight of 379.48 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-5-methoxy-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 30826414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).