5-[[(2S)-2-hydroxypropyl]amino]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

C22H27N3O2S — CID 2037940

IUPAC5-[[(2S)-2-hydroxypropyl]amino]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESC[C@H](O)CNc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCCC3
InChIInChI=1S/C22H27N3O2S/c1-15(26)14-23-22-24-20-19(17-10-6-3-7-11-18(17)28-20)21(27)25(22)13-12-16-8-4-2-5-9-16/h2,4-5,8-9,15,26H,3,6-7,10-14H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyBJHSGVWKRXWNEU-HNNXBMFYSA-N
MW397.54 g/mol
LogP3.76
Rot. Bonds6

About 5-[[(2S)-2-hydroxypropyl]amino]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

5-[[(2S)-2-hydroxypropyl]amino]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 2037940) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 5-[[(2S)-2-hydroxypropyl]amino]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-[[(2S)-2-hydroxypropyl]amino]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
PubChem CID2037940
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name5-[[(2S)-2-hydroxypropyl]amino]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESC[C@H](O)CNc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCCC3
InChIInChI=1S/C22H27N3O2S/c1-15(26)14-23-22-24-20-19(17-10-6-3-7-11-18(17)28-20)21(27)25(22)13-12-16-8-4-2-5-9-16/h2,4-5,8-9,15,26H,3,6-7,10-14H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyBJHSGVWKRXWNEU-HNNXBMFYSA-N
XLogP3.76
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[(2S)-2-hydroxypropyl]amino]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

4-benzyl-5-[[(2S)-2-hydroxypropyl]amino]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 2030584
N-carbamoyl-2-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 5173349
N-ethyl-2-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2696223
3-(2-phenylethyl)-2-propylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3730967
N-benzhydryl-2-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2065055
10-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 42972158
N-(ethylcarbamoyl)-2-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3436031
10-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2529574
N-(2-methoxyethyl)-2-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2610772
2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112821838
N-benzyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 4814149
2-phenyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28529540

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-hydroxypropyl]amino]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-[[(2S)-2-hydroxypropyl]amino]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 2037940) is 5-[[(2S)-2-hydroxypropyl]amino]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-[[(2S)-2-hydroxypropyl]amino]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-[[(2S)-2-hydroxypropyl]amino]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is C[C@H](O)CNc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCCC3.
What is the InChIKey of 5-[[(2S)-2-hydroxypropyl]amino]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The InChIKey is BJHSGVWKRXWNEU-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-15(26)14-23-22-24-20-19(17-10-6-3-7-11-18(17)28-20)21(27)25(22)13-12-16-8-4-2-5-9-16/h2,4-5,8-9,15,26H,3,6-7,10-14H2,1H3,(H,23,24)/t15-/m0/s1.
What are the key properties of 5-[[(2S)-2-hydroxypropyl]amino]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
5-[[(2S)-2-hydroxypropyl]amino]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one has a molecular weight of 397.54 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-hydroxypropyl]amino]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 2037940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).