1-(2,4-dimethoxyphenyl)-3-[[(3S,4S)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea

C19H25N3O3S — CID 124859048

IUPAC1-(2,4-dimethoxyphenyl)-3-[[(3S,4S)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea
SMILESCOc1ccc(NC(=O)NC[C@H]2CN(C)C[C@H]2c2cccs2)c(OC)c1
InChIInChI=1S/C19H25N3O3S/c1-22-11-13(15(12-22)18-5-4-8-26-18)10-20-19(23)21-16-7-6-14(24-2)9-17(16)25-3/h4-9,13,15H,10-12H2,1-3H3,(H2,20,21,23)/t13-,15+/m0/s1
InChIKeyUSEKERMIMZQSRT-DZGCQCFKSA-N
MW375.49 g/mol
LogP3.23
Rot. Bonds6

About 1-(2,4-dimethoxyphenyl)-3-[[(3S,4S)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea

1-(2,4-dimethoxyphenyl)-3-[[(3S,4S)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea (PubChem CID 124859048) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[[(3S,4S)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-[[(3S,4S)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea
PubChem CID124859048
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name1-(2,4-dimethoxyphenyl)-3-[[(3S,4S)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea
SMILESCOc1ccc(NC(=O)NC[C@H]2CN(C)C[C@H]2c2cccs2)c(OC)c1
InChIInChI=1S/C19H25N3O3S/c1-22-11-13(15(12-22)18-5-4-8-26-18)10-20-19(23)21-16-7-6-14(24-2)9-17(16)25-3/h4-9,13,15H,10-12H2,1-3H3,(H2,20,21,23)/t13-,15+/m0/s1
InChIKeyUSEKERMIMZQSRT-DZGCQCFKSA-N
XLogP3.23
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dimethoxyphenyl)-3-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]urea
CID 90522902
1-(2,4-dimethoxyphenyl)-3-[[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea
CID 94335154
N-(2,4-dimethoxyphenyl)-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
CID 17415661
N-(2,4-dimethoxyphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446731
(2S)-N-(2,4-dimethoxyphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503207
N'-(2,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)oxamide
CID 3220610
N-(2,4-dimethoxyphenyl)-2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 9128994
1-(2,4-dimethoxyphenyl)-3-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]urea
CID 121108698
(4R)-N-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989846
1-(2,4-dimethoxyphenyl)-3-(3-oxobutyl)urea
CID 108895113
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8529441
(1R)-N-(2,4-dimethoxyphenyl)-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589992

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[[(3S,4S)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[[(3S,4S)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea (CID 124859048) is 1-(2,4-dimethoxyphenyl)-3-[[(3S,4S)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[[(3S,4S)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[[(3S,4S)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea is COc1ccc(NC(=O)NC[C@H]2CN(C)C[C@H]2c2cccs2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[[(3S,4S)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea?
The InChIKey is USEKERMIMZQSRT-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-22-11-13(15(12-22)18-5-4-8-26-18)10-20-19(23)21-16-7-6-14(24-2)9-17(16)25-3/h4-9,13,15H,10-12H2,1-3H3,(H2,20,21,23)/t13-,15+/m0/s1.
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[[(3S,4S)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea?
1-(2,4-dimethoxyphenyl)-3-[[(3S,4S)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea has a molecular weight of 375.49 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-[[(3S,4S)-1-methyl-4-thiophen-2-ylpyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 124859048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).