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

C16H19NO5S — CID 94020732

IUPACN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc2oc(C(=O)NC[C@@H]3CCS(=O)(=O)C3)c(C)c2c1
InChIInChI=1S/C16H19NO5S/c1-10-13-7-12(21-2)3-4-14(13)22-15(10)16(18)17-8-11-5-6-23(19,20)9-11/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyONRLKGQRURJCBH-NSHDSACASA-N
MW337.40 g/mol
LogP1.91
Rot. Bonds4

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

N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 94020732) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
PubChem CID94020732
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC NameN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc2oc(C(=O)NC[C@@H]3CCS(=O)(=O)C3)c(C)c2c1
InChIInChI=1S/C16H19NO5S/c1-10-13-7-12(21-2)3-4-14(13)22-15(10)16(18)17-8-11-5-6-23(19,20)9-11/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyONRLKGQRURJCBH-NSHDSACASA-N
XLogP1.91
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(cyclohexylmethyl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 2644358
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-[(3S)-1,1-dioxothiolan-3-yl]-5-methoxy-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
CID 30826414
N-cyclohexyl-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 2671520
N-[(1-hydroxycyclobutyl)methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 111445162
5-chloro-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 8939920
5-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 8939922
N-[2-(methanesulfonamido)ethyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 86922051
5-methoxy-3-methyl-N-(3-piperidin-1-ium-1-ylpropyl)-1-benzofuran-2-carboxamide
CID 9049025
N-(cyclobutylmethyl)-5-ethyl-3-methyl-1-benzofuran-2-carboxamide
CID 95756517
N-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 2469436

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide (CID 94020732) is N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide is COc1ccc2oc(C(=O)NC[C@@H]3CCS(=O)(=O)C3)c(C)c2c1.
What is the InChIKey of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is ONRLKGQRURJCBH-NSHDSACASA-N. The full InChI is InChI=1S/C16H19NO5S/c1-10-13-7-12(21-2)3-4-14(13)22-15(10)16(18)17-8-11-5-6-23(19,20)9-11/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide?
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 337.40 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 94020732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).