4-[[(7S)-7-methyl-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine

C22H25N3OS2 — CID 2122124

IUPAC4-[[(7S)-7-methyl-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
SMILESC[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Sc4ccccc4)c23)C1
InChIInChI=1S/C22H25N3OS2/c1-15-7-8-17-18(13-15)28-22-20(17)21(27-16-5-3-2-4-6-16)23-19(24-22)14-25-9-11-26-12-10-25/h2-6,15H,7-14H2,1H3/t15-/m0/s1
InChIKeyURCOLTFOBLDFKR-HNNXBMFYSA-N
MW411.60 g/mol
LogP4.80
Rot. Bonds4

About 4-[[(7S)-7-methyl-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine

4-[[(7S)-7-methyl-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine (PubChem CID 2122124) has the molecular formula C22H25N3OS2 and a molecular weight of 411.60 g/mol. Its IUPAC name is 4-[[(7S)-7-methyl-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[(7S)-7-methyl-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
PubChem CID2122124
Molecular FormulaC22H25N3OS2
Molecular Weight411.60 g/mol
Exact Mass411.14
IUPAC Name4-[[(7S)-7-methyl-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
SMILESC[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Sc4ccccc4)c23)C1
InChIInChI=1S/C22H25N3OS2/c1-15-7-8-17-18(13-15)28-22-20(17)21(27-16-5-3-2-4-6-16)23-19(24-22)14-25-9-11-26-12-10-25/h2-6,15H,7-14H2,1H3/t15-/m0/s1
InChIKeyURCOLTFOBLDFKR-HNNXBMFYSA-N
XLogP4.80
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(7R)-4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2470546
(7S)-7-methyl-2-(morpholin-4-ylmethyl)-N-phenylmethoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9108949
ethyl 2-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
CID 9283056
2-[(4-methylpiperazin-1-yl)methyl]-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 56927008
(7R)-7-methyl-N-(2-morpholin-4-ylethyl)-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9282510
(7S)-N-(4-methoxyphenyl)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2686304
4-[[(7S)-7-methyl-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2107172
4-chloro-7-methyl-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 3473256
(7R)-7-methyl-2-(morpholin-4-ylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9211877
4-[[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 9282842
(7S)-4-chloro-7-methyl-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7063419
4-[[(7R)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile
CID 9213459

Frequently Asked Questions

What is the IUPAC name of 4-[[(7S)-7-methyl-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The IUPAC name of 4-[[(7S)-7-methyl-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine (CID 2122124) is 4-[[(7S)-7-methyl-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[(7S)-7-methyl-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[(7S)-7-methyl-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine is C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Sc4ccccc4)c23)C1.
What is the InChIKey of 4-[[(7S)-7-methyl-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
The InChIKey is URCOLTFOBLDFKR-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N3OS2/c1-15-7-8-17-18(13-15)28-22-20(17)21(27-16-5-3-2-4-6-16)23-19(24-22)14-25-9-11-26-12-10-25/h2-6,15H,7-14H2,1H3/t15-/m0/s1.
What are the key properties of 4-[[(7S)-7-methyl-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine?
4-[[(7S)-7-methyl-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine has a molecular weight of 411.60 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7S)-7-methyl-4-phenylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine is sourced from PubChem (CID 2122124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).