(3R)-N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide

C15H21NO5S — CID 94045256

IUPAC(3R)-N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)[C@H]2CCS(=O)(=O)C2)c(OC)c1
InChIInChI=1S/C15H21NO5S/c1-10(13-5-4-12(20-2)8-14(13)21-3)16-15(17)11-6-7-22(18,19)9-11/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyHLAJIJWCYMXWHD-MNOVXSKESA-N
MW327.40 g/mol
LogP1.32
Rot. Bonds5

About (3R)-N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide

(3R)-N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 94045256) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is (3R)-N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID94045256
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name(3R)-N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)[C@H]2CCS(=O)(=O)C2)c(OC)c1
InChIInChI=1S/C15H21NO5S/c1-10(13-5-4-12(20-2)8-14(13)21-3)16-15(17)11-6-7-22(18,19)9-11/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyHLAJIJWCYMXWHD-MNOVXSKESA-N
XLogP1.32
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[(S)-(4-methoxyphenyl)-phenylmethyl]-1,1-dioxothiolane-3-carboxamide
CID 51925015
(3R)-N-[(R)-(4-methoxyphenyl)-phenylmethyl]-1,1-dioxothiolane-3-carboxamide
CID 51925014
N-[2-[1-(2,4-dimethoxyphenyl)ethylamino]ethyl]cyclopropanecarboxamide
CID 115706429
N-[1-(2,4-dimethoxyphenyl)ethyl]azocane-1-carboxamide
CID 87004692
2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methoxybenzoic acid
CID 115411151
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 4163313
1-amino-N-[1-(2,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 65465281
methyl 2-[4-[1-(2,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55579519
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43679852
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 78870898
(3R)-N'-(2-fluoro-4-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide
CID 9083434
N-[1-(2,4-dimethoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide
CID 134053863

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3R)-N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide (CID 94045256) is (3R)-N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3R)-N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide is COc1ccc([C@@H](C)NC(=O)[C@H]2CCS(=O)(=O)C2)c(OC)c1.
What is the InChIKey of (3R)-N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is HLAJIJWCYMXWHD-MNOVXSKESA-N. The full InChI is InChI=1S/C15H21NO5S/c1-10(13-5-4-12(20-2)8-14(13)21-3)16-15(17)11-6-7-22(18,19)9-11/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,16,17)/t10-,11+/m1/s1.
What are the key properties of (3R)-N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide?
(3R)-N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 327.40 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 94045256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).