2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H29N3O4S — CID 93182471

IUPAC2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@@H](O)COc1ccccc1
InChIInChI=1S/C23H29N3O4S/c1-29-12-11-26(13-16(27)15-30-17-7-3-2-4-8-17)14-20-24-22(28)21-18-9-5-6-10-19(18)31-23(21)25-20/h2-4,7-8,16,27H,5-6,9-15H2,1H3,(H,24,25,28)/t16-/m1/s1
InChIKeyHYJGPLAARQRWKD-MRXNPFEDSA-N
MW443.57 g/mol
LogP2.75
Rot. Bonds10

About 2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 93182471) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID93182471
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@@H](O)COc1ccccc1
InChIInChI=1S/C23H29N3O4S/c1-29-12-11-26(13-16(27)15-30-17-7-3-2-4-8-17)14-20-24-22(28)21-18-9-5-6-10-19(18)31-23(21)25-20/h2-4,7-8,16,27H,5-6,9-15H2,1H3,(H,24,25,28)/t16-/m1/s1
InChIKeyHYJGPLAARQRWKD-MRXNPFEDSA-N
XLogP2.75
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46015826
2-[[benzyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93182516
10-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-(2-methoxyethyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183715
2-[[[(2S)-2-hydroxypentyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93182287
2-[[[(2R)-2-hydroxypentyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93182289
(7S)-2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(3-methoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 99730244
2-[[[(2R)-2-hydroxy-3-methoxypropyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93183662
2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46015871
2-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93183651
11-benzyl-5-[[(2-hydroxy-3-methoxypropyl)-(2-methoxyethyl)amino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 46015697
2-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46016121
10-[[cyclohexyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183787

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 93182471) is 2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@@H](O)COc1ccccc1.
What is the InChIKey of 2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is HYJGPLAARQRWKD-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-29-12-11-26(13-16(27)15-30-17-7-3-2-4-8-17)14-20-24-22(28)21-18-9-5-6-10-19(18)31-23(21)25-20/h2-4,7-8,16,27H,5-6,9-15H2,1H3,(H,24,25,28)/t16-/m1/s1.
What are the key properties of 2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 443.57 g/mol, XLogP of 2.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 93182471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).