1-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)urea

C24H30N4O2S — CID 155549580

IUPAC1-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)urea
SMILESCSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)NCc1ccc2c(c1)CCCN2
InChIInChI=1S/C24H30N4O2S/c1-31-22-9-3-2-7-19(22)21-8-5-13-28(21)23(29)16-27-24(30)26-15-17-10-11-20-18(14-17)6-4-12-25-20/h2-3,7,9-11,14,21,25H,4-6,8,12-13,15-16H2,1H3,(H2,26,27,30)/t21-/m1/s1
InChIKeyAWMQVWTUQIZVPZ-OAQYLSRUSA-N
MW438.60 g/mol
LogP3.93
Rot. Bonds6

About 1-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)urea

1-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)urea (PubChem CID 155549580) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 1-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)urea
PubChem CID155549580
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name1-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)urea
SMILESCSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)NCc1ccc2c(c1)CCCN2
InChIInChI=1S/C24H30N4O2S/c1-31-22-9-3-2-7-19(22)21-8-5-13-28(21)23(29)16-27-24(30)26-15-17-10-11-20-18(14-17)6-4-12-25-20/h2-3,7,9-11,14,21,25H,4-6,8,12-13,15-16H2,1H3,(H2,26,27,30)/t21-/m1/s1
InChIKeyAWMQVWTUQIZVPZ-OAQYLSRUSA-N
XLogP3.93
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Aminobenzyl)-3-(2-{(2r)-2-[2-(Methylsulfanyl)phenyl]pyrrolidin-1-Yl}-2-Oxoethyl)urea
CID 72771087
1-[(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)methyl]-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
CID 130476250
1-[(4-aminophenyl)methyl]-3-[(2S)-4-methylsulfanyl-1-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]urea
CID 127046107
SMCypI C31
CID 134817255
3-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide
CID 130476269
1-[(4-Aminophenyl)methyl]-3-[2-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxo-ethyl]urea
CID 53240421
1-[(4-Aminophenyl)methyl]-3-[3-methylsulfanyl-1-[2-(2-methylsulfanylphenyl)pyrrolidine-1-carbonyl]propyl]urea
CID 53259475
1-(4-Aminobenzyl)-3-[(2s)-4-(Methylsulfanyl)-1-{(2r)-2-[2-(Methylsulfanyl)phenyl]pyrrolidin-1-Yl}-1-Oxobutan-2-Yl]urea
CID 72771088
1-[(4-Aminophenyl)methyl]-3-[3-methyl-1-[2-(2-methylsulfanylphenyl)pyrrolidine-1-carbonyl]butyl]urea
CID 53259476
1-[(4-Aminophenyl)methyl]-3-[1-[2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea
CID 53259477
2-(2-Methyl-3,4-dihydro-2H-1,4-benzothiazin-4-YL)-N-[(3-methylphenyl)methyl]acetamide
CID 16029455
1-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-3-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
CID 155545905

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)urea?
The IUPAC name of 1-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)urea (CID 155549580) is 1-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)urea.
What is the SMILES notation for 1-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)urea?
The canonical SMILES for 1-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)urea is CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)NCc1ccc2c(c1)CCCN2.
What is the InChIKey of 1-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)urea?
The InChIKey is AWMQVWTUQIZVPZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-31-22-9-3-2-7-19(22)21-8-5-13-28(21)23(29)16-27-24(30)26-15-17-10-11-20-18(14-17)6-4-12-25-20/h2-3,7,9-11,14,21,25H,4-6,8,12-13,15-16H2,1H3,(H2,26,27,30)/t21-/m1/s1.
What are the key properties of 1-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)urea?
1-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)urea has a molecular weight of 438.60 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)urea is sourced from PubChem (CID 155549580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).