1-(4-methoxy-5,5-dioxodibenzothiophen-1-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea

C27H29N3O5S — CID 122433481

IUPAC1-(4-methoxy-5,5-dioxodibenzothiophen-1-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2ccc(OC)c3c2-c2ccccc2S3(=O)=O)[C@H](c2ccccc2)C1
InChIInChI=1S/C27H29N3O5S/c1-34-15-14-30-16-20(18-8-4-3-5-9-18)22(17-30)29-27(31)28-21-12-13-23(35-2)26-25(21)19-10-6-7-11-24(19)36(26,32)33/h3-13,20,22H,14-17H2,1-2H3,(H2,28,29,31)/t20-,22+/m0/s1
InChIKeyZRTLWZJSLNAZMZ-RBBKRZOGSA-N
MW507.61 g/mol
LogP3.74
Rot. Bonds7

About 1-(4-methoxy-5,5-dioxodibenzothiophen-1-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea

1-(4-methoxy-5,5-dioxodibenzothiophen-1-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea (PubChem CID 122433481) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is 1-(4-methoxy-5,5-dioxodibenzothiophen-1-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-methoxy-5,5-dioxodibenzothiophen-1-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
PubChem CID122433481
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Name1-(4-methoxy-5,5-dioxodibenzothiophen-1-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2ccc(OC)c3c2-c2ccccc2S3(=O)=O)[C@H](c2ccccc2)C1
InChIInChI=1S/C27H29N3O5S/c1-34-15-14-30-16-20(18-8-4-3-5-9-18)22(17-30)29-27(31)28-21-12-13-23(35-2)26-25(21)19-10-6-7-11-24(19)36(26,32)33/h3-13,20,22H,14-17H2,1-2H3,(H2,28,29,31)/t20-,22+/m0/s1
InChIKeyZRTLWZJSLNAZMZ-RBBKRZOGSA-N
XLogP3.74
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(8-methoxy-2-methylquinolin-3-yl)urea
CID 122424649
N-[7-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-methylquinolin-6-yl]acetamide
CID 122424599
N-[6-methoxy-3-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-2-phenylquinolin-7-yl]acetamide
CID 122424687
[(3S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 144628967
1-[6-(difluoromethoxy)-7-methoxy-2-methylquinolin-3-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 122424748
1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 71471487
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(5-methyl-2-phenylpyrazol-3-yl)urea
CID 118128560
1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea
CID 118128926
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea
CID 71471061
1-(1-ethyl-3-phenylpyrazol-5-yl)-3-[(3S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 71041379
1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea
CID 118128880
1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(6-fluoro-2-phenylquinolin-3-yl)urea
CID 122424601

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-5,5-dioxodibenzothiophen-1-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-methoxy-5,5-dioxodibenzothiophen-1-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea (CID 122433481) is 1-(4-methoxy-5,5-dioxodibenzothiophen-1-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-methoxy-5,5-dioxodibenzothiophen-1-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-methoxy-5,5-dioxodibenzothiophen-1-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2ccc(OC)c3c2-c2ccccc2S3(=O)=O)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-(4-methoxy-5,5-dioxodibenzothiophen-1-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
The InChIKey is ZRTLWZJSLNAZMZ-RBBKRZOGSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-34-15-14-30-16-20(18-8-4-3-5-9-18)22(17-30)29-27(31)28-21-12-13-23(35-2)26-25(21)19-10-6-7-11-24(19)36(26,32)33/h3-13,20,22H,14-17H2,1-2H3,(H2,28,29,31)/t20-,22+/m0/s1.
What are the key properties of 1-(4-methoxy-5,5-dioxodibenzothiophen-1-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea?
1-(4-methoxy-5,5-dioxodibenzothiophen-1-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea has a molecular weight of 507.61 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-5,5-dioxodibenzothiophen-1-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea is sourced from PubChem (CID 122433481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).