(3R,4R)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide

C20H31N3O4S — CID 93152900

IUPAC(3R,4R)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CN(C(=S)NC(C)C)C[C@H]1c1cccc(OC)c1OC
InChIInChI=1S/C20H31N3O4S/c1-13(2)22-20(28)23-11-15(16(12-23)19(24)21-9-10-25-3)14-7-6-8-17(26-4)18(14)27-5/h6-8,13,15-16H,9-12H2,1-5H3,(H,21,24)(H,22,28)/t15-,16-/m0/s1
InChIKeySJAFYUFSJJOHCV-HOTGVXAUSA-N
MW409.55 g/mol
LogP1.76
Rot. Bonds8

About (3R,4R)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide

(3R,4R)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide (PubChem CID 93152900) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is (3R,4R)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
PubChem CID93152900
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name(3R,4R)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CN(C(=S)NC(C)C)C[C@H]1c1cccc(OC)c1OC
InChIInChI=1S/C20H31N3O4S/c1-13(2)22-20(28)23-11-15(16(12-23)19(24)21-9-10-25-3)14-7-6-8-17(26-4)18(14)27-5/h6-8,13,15-16H,9-12H2,1-5H3,(H,21,24)(H,22,28)/t15-,16-/m0/s1
InChIKeySJAFYUFSJJOHCV-HOTGVXAUSA-N
XLogP1.76
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681431
N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681444
4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681441
(3R,4R)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152884
(3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152932
4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681425
(3S,4R)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93152229
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide
CID 93152257
(3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152927
(3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 93152418
(3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93152361
(3R,4R)-N-butyl-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150396

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide (CID 93152900) is (3R,4R)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide is COCCNC(=O)[C@H]1CN(C(=S)NC(C)C)C[C@H]1c1cccc(OC)c1OC.
What is the InChIKey of (3R,4R)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide?
The InChIKey is SJAFYUFSJJOHCV-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-13(2)22-20(28)23-11-15(16(12-23)19(24)21-9-10-25-3)14-7-6-8-17(26-4)18(14)27-5/h6-8,13,15-16H,9-12H2,1-5H3,(H,21,24)(H,22,28)/t15-,16-/m0/s1.
What are the key properties of (3R,4R)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide?
(3R,4R)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide has a molecular weight of 409.55 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93152900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).