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

C21H23NO6S — CID 40505996

IUPAC(2S)-N-(2,4-dimethoxyphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxypropanamide
SMILESCOc1ccc(N(C(=O)[C@H](C)Oc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)c(OC)c1
InChIInChI=1S/C21H23NO6S/c1-15(28-17-7-5-4-6-8-17)21(23)22(16-11-12-29(24,25)14-16)19-10-9-18(26-2)13-20(19)27-3/h4-13,15-16H,14H2,1-3H3/t15-,16+/m0/s1
InChIKeyUNLAELFTRZLVKB-JKSUJKDBSA-N
MW417.48 g/mol
LogP2.82
Rot. Bonds7

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

(2S)-N-(2,4-dimethoxyphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxypropanamide (PubChem CID 40505996) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is (2S)-N-(2,4-dimethoxyphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxypropanamide.

Molecular Properties

Compound Name(2S)-N-(2,4-dimethoxyphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxypropanamide
PubChem CID40505996
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name(2S)-N-(2,4-dimethoxyphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxypropanamide
SMILESCOc1ccc(N(C(=O)[C@H](C)Oc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)c(OC)c1
InChIInChI=1S/C21H23NO6S/c1-15(28-17-7-5-4-6-8-17)21(23)22(16-11-12-29(24,25)14-16)19-10-9-18(26-2)13-20(19)27-3/h4-13,15-16H,14H2,1-3H3/t15-,16+/m0/s1
InChIKeyUNLAELFTRZLVKB-JKSUJKDBSA-N
XLogP2.82
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methoxybenzamide
CID 3243235
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-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide
CID 40505998
(2S)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxy-N-(4-propan-2-ylphenyl)propanamide
CID 7486967
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
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(3-methoxyphenyl)-2-methylpropanamide
CID 43859573
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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,4-dimethoxyphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxypropanamide?
The IUPAC name of (2S)-N-(2,4-dimethoxyphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxypropanamide (CID 40505996) is (2S)-N-(2,4-dimethoxyphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxypropanamide.
What is the SMILES notation for (2S)-N-(2,4-dimethoxyphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxypropanamide?
The canonical SMILES for (2S)-N-(2,4-dimethoxyphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxypropanamide is COc1ccc(N(C(=O)[C@H](C)Oc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)c(OC)c1.
What is the InChIKey of (2S)-N-(2,4-dimethoxyphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxypropanamide?
The InChIKey is UNLAELFTRZLVKB-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-15(28-17-7-5-4-6-8-17)21(23)22(16-11-12-29(24,25)14-16)19-10-9-18(26-2)13-20(19)27-3/h4-13,15-16H,14H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of (2S)-N-(2,4-dimethoxyphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxypropanamide?
(2S)-N-(2,4-dimethoxyphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxypropanamide has a molecular weight of 417.48 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,4-dimethoxyphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxypropanamide is sourced from PubChem (CID 40505996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).