2-[[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(2-morpholin-4-ylethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H34N4O4S — CID 93182098

IUPAC2-[[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(2-morpholin-4-ylethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCOC[C@@H](O)CN(CCN1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C23H34N4O4S/c1-2-11-31-16-17(28)14-27(8-7-26-9-12-30-13-10-26)15-20-24-22(29)21-18-5-3-4-6-19(18)32-23(21)25-20/h2,17,28H,1,3-16H2,(H,24,25,29)/t17-/m0/s1
InChIKeyZLRWFIPWJBGJLY-KRWDZBQOSA-N
MW462.62 g/mol
LogP1.56
Rot. Bonds11

About 2-[[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(2-morpholin-4-ylethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(2-morpholin-4-ylethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 93182098) has the molecular formula C23H34N4O4S and a molecular weight of 462.62 g/mol. Its IUPAC name is 2-[[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(2-morpholin-4-ylethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(2-morpholin-4-ylethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID93182098
Molecular FormulaC23H34N4O4S
Molecular Weight462.62 g/mol
Exact Mass462.23
IUPAC Name2-[[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(2-morpholin-4-ylethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCOC[C@@H](O)CN(CCN1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C23H34N4O4S/c1-2-11-31-16-17(28)14-27(8-7-26-9-12-30-13-10-26)15-20-24-22(29)21-18-5-3-4-6-19(18)32-23(21)25-20/h2,17,28H,1,3-16H2,(H,24,25,29)/t17-/m0/s1
InChIKeyZLRWFIPWJBGJLY-KRWDZBQOSA-N
XLogP1.56
TPSA90.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(2-morpholin-4-ylethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

[(2R)-2-hydroxy-3-[2-morpholin-4-ylethyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate
CID 93182065
10-[[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183823
5-[[(2-hydroxy-3-methylbutyl)-(2-morpholin-4-ylethyl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 42843895
5-[[(2-hydroxy-2-methylpropyl)-(2-morpholin-4-ylethyl)amino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 42843894
10-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183752
10-[[(3-ethoxy-2-hydroxypropyl)-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016185
2-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93183401
5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 42843907
2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(2-methoxyethyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46018876
2-[[[(2R)-2-hydroxy-3-methoxypropyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93183662
10-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methylbutyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183613
10-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183580

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(2-morpholin-4-ylethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(2-morpholin-4-ylethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 93182098) is 2-[[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(2-morpholin-4-ylethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(2-morpholin-4-ylethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(2-morpholin-4-ylethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=CCOC[C@@H](O)CN(CCN1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of 2-[[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(2-morpholin-4-ylethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZLRWFIPWJBGJLY-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H34N4O4S/c1-2-11-31-16-17(28)14-27(8-7-26-9-12-30-13-10-26)15-20-24-22(29)21-18-5-3-4-6-19(18)32-23(21)25-20/h2,17,28H,1,3-16H2,(H,24,25,29)/t17-/m0/s1.
What are the key properties of 2-[[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(2-morpholin-4-ylethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(2-morpholin-4-ylethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 462.62 g/mol, XLogP of 1.56, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(2-morpholin-4-ylethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 93182098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).