5-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione

C21H22N4O3S2 — CID 39868407

IUPAC5-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione
SMILESCOc1ccc([C@@H](Cn2cnc3c4c(sc3c2=O)SCC(=O)N4)N2CCCC2)cc1
InChIInChI=1S/C21H22N4O3S2/c1-28-14-6-4-13(5-7-14)15(24-8-2-3-9-24)10-25-12-22-17-18-21(29-11-16(26)23-18)30-19(17)20(25)27/h4-7,12,15H,2-3,8-11H2,1H3,(H,23,26)/t15-/m1/s1
InChIKeyZIQOJWBCDKUWJQ-OAHLLOKOSA-N
MW442.57 g/mol
LogP3.35
Rot. Bonds5

About 5-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione

5-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione (PubChem CID 39868407) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 5-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione.

Molecular Properties

Compound Name5-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione
PubChem CID39868407
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC Name5-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione
SMILESCOc1ccc([C@@H](Cn2cnc3c4c(sc3c2=O)SCC(=O)N4)N2CCCC2)cc1
InChIInChI=1S/C21H22N4O3S2/c1-28-14-6-4-13(5-7-14)15(24-8-2-3-9-24)10-25-12-22-17-18-21(29-11-16(26)23-18)30-19(17)20(25)27/h4-7,12,15H,2-3,8-11H2,1H3,(H,23,26)/t15-/m1/s1
InChIKeyZIQOJWBCDKUWJQ-OAHLLOKOSA-N
XLogP3.35
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione with MolForge

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Related Compounds

5-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione
CID 39868460
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 17443127
1-[2-chloro-1-(4-methoxyphenyl)ethyl]piperidine
CID 82088353
5-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiophene-2-carboxamide
CID 43005379
2-(4,4-dimethylazepan-1-yl)-2-(4-methoxyphenyl)ethanamine
CID 65283416
5-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiophene-2-sulfonamide
CID 41013159
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 47101154
1-[1-(4-methoxyphenyl)-2-phenylethyl]pyrrolidine
CID 101409454
(2S,5R)-2-(5-bromothiophen-2-yl)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-1,3-thiazolidin-4-one
CID 40855441
2,5-dichloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiophene-3-carboxamide
CID 17494054
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]pyridine-2-carboxamide
CID 46522817
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzothiazol-2-amine
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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione?
The IUPAC name of 5-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione (CID 39868407) is 5-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione.
What is the SMILES notation for 5-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione?
The canonical SMILES for 5-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione is COc1ccc([C@@H](Cn2cnc3c4c(sc3c2=O)SCC(=O)N4)N2CCCC2)cc1.
What is the InChIKey of 5-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione?
The InChIKey is ZIQOJWBCDKUWJQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-28-14-6-4-13(5-7-14)15(24-8-2-3-9-24)10-25-12-22-17-18-21(29-11-16(26)23-18)30-19(17)20(25)27/h4-7,12,15H,2-3,8-11H2,1H3,(H,23,26)/t15-/m1/s1.
What are the key properties of 5-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione?
5-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione has a molecular weight of 442.57 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione is sourced from PubChem (CID 39868407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).