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(2S)-2-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide

C22H26N4O4S — CID 161359673

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S)-2-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
SMILESCOc1cc(-c2nc([C@@H]3CCCS3(=O)=O)cc(N3CCOC[C@H]3C)n2)c2c(n1)CC=C2
InChIInChI=1S/C22H26N4O4S/c1-14-13-30-9-8-26(14)20-12-18(19-7-4-10-31(19,27)28)24-22(25-20)16-11-21(29-2)23-17-6-3-5-15(16)17/h3,5,11-12,14,19H,4,6-10,13H2,1-2H3/t14-,19+/m1/s1
InChIKeyDRMVMSAAPJEZLS-KUHUBIRLSA-N
MW442.54 g/mol
LogP2.59
Rot. Bonds4

About (2S)-2-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide

(2S)-2-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide (PubChem CID 161359673) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is (2S)-2-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(2S)-2-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
PubChem CID161359673
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name(2S)-2-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
SMILESCOc1cc(-c2nc([C@@H]3CCCS3(=O)=O)cc(N3CCOC[C@H]3C)n2)c2c(n1)CC=C2
InChIInChI=1S/C22H26N4O4S/c1-14-13-30-9-8-26(14)20-12-18(19-7-4-10-31(19,27)28)24-22(25-20)16-11-21(29-2)23-17-6-3-5-15(16)17/h3,5,11-12,14,19H,4,6-10,13H2,1-2H3/t14-,19+/m1/s1
InChIKeyDRMVMSAAPJEZLS-KUHUBIRLSA-N
XLogP2.59
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide?
The IUPAC name of (2S)-2-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide (CID 161359673) is (2S)-2-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (2S)-2-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide?
The canonical SMILES for (2S)-2-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide is COc1cc(-c2nc([C@@H]3CCCS3(=O)=O)cc(N3CCOC[C@H]3C)n2)c2c(n1)CC=C2.
What is the InChIKey of (2S)-2-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide?
The InChIKey is DRMVMSAAPJEZLS-KUHUBIRLSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-14-13-30-9-8-26(14)20-12-18(19-7-4-10-31(19,27)28)24-22(25-20)16-11-21(29-2)23-17-6-3-5-15(16)17/h3,5,11-12,14,19H,4,6-10,13H2,1-2H3/t14-,19+/m1/s1.
What are the key properties of (2S)-2-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide?
(2S)-2-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide has a molecular weight of 442.54 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 161359673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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