N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide

C16H21NO5S — CID 40505998

IUPACN-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide
SMILESCCCC(=O)N(c1ccc(OC)cc1OC)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C16H21NO5S/c1-4-5-16(18)17(12-8-9-23(19,20)11-12)14-7-6-13(21-2)10-15(14)22-3/h6-10,12H,4-5,11H2,1-3H3/t12-/m0/s1
InChIKeyXDDKUMOLZNQCGB-LBPRGKRZSA-N
MW339.41 g/mol
LogP2.15
Rot. Bonds6

About N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide

N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide (PubChem CID 40505998) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide
PubChem CID40505998
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC NameN-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide
SMILESCCCC(=O)N(c1ccc(OC)cc1OC)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C16H21NO5S/c1-4-5-16(18)17(12-8-9-23(19,20)11-12)14-7-6-13(21-2)10-15(14)22-3/h6-10,12H,4-5,11H2,1-3H3/t12-/m0/s1
InChIKeyXDDKUMOLZNQCGB-LBPRGKRZSA-N
XLogP2.15
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylpropanamide
CID 7486837
N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-methoxybenzamide
CID 40506019
N-(2,4-dimethoxyphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,5-dimethoxybenzamide
CID 41235963
N-(2,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methoxybenzamide
CID 3243235
N-(2,4-dimethoxyphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopentanecarboxamide
CID 7118398
N-(2,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,6-difluorobenzamide
CID 43954807
N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluorobenzamide
CID 40506015
(2S)-N-(2,4-dimethoxyphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxypropanamide
CID 40505996
N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide
CID 40505669
2-chloro-N-(2,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-fluorobenzamide
CID 43954808
2-chloro-N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-6-fluorobenzamide
CID 41235956
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)-3,4,5-trimethoxybenzamide
CID 43954733

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide (CID 40505998) is N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide is CCCC(=O)N(c1ccc(OC)cc1OC)[C@H]1C=CS(=O)(=O)C1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide?
The InChIKey is XDDKUMOLZNQCGB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-4-5-16(18)17(12-8-9-23(19,20)11-12)14-7-6-13(21-2)10-15(14)22-3/h6-10,12H,4-5,11H2,1-3H3/t12-/m0/s1.
What are the key properties of N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide?
N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide has a molecular weight of 339.41 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide is sourced from PubChem (CID 40505998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).