5-(3,4-dimethoxyphenyl)-2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C21H27N3O5S — CID 93195081

IUPAC5-(3,4-dimethoxyphenyl)-2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCOC[C@@H](O)CN(C)Cc1nc2scc(-c3ccc(OC)c(OC)c3)c2c(=O)[nH]1
InChIInChI=1S/C21H27N3O5S/c1-5-29-11-14(25)9-24(2)10-18-22-20(26)19-15(12-30-21(19)23-18)13-6-7-16(27-3)17(8-13)28-4/h6-8,12,14,25H,5,9-11H2,1-4H3,(H,22,23,26)/t14-/m0/s1
InChIKeyZOSDPTUJXSFEJS-AWEZNQCLSA-N
MW433.53 g/mol
LogP2.50
Rot. Bonds10

About 5-(3,4-dimethoxyphenyl)-2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(3,4-dimethoxyphenyl)-2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 93195081) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID93195081
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name5-(3,4-dimethoxyphenyl)-2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCOC[C@@H](O)CN(C)Cc1nc2scc(-c3ccc(OC)c(OC)c3)c2c(=O)[nH]1
InChIInChI=1S/C21H27N3O5S/c1-5-29-11-14(25)9-24(2)10-18-22-20(26)19-15(12-30-21(19)23-18)13-6-7-16(27-3)17(8-13)28-4/h6-8,12,14,25H,5,9-11H2,1-4H3,(H,22,23,26)/t14-/m0/s1
InChIKeyZOSDPTUJXSFEJS-AWEZNQCLSA-N
XLogP2.50
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 93195081) is 5-(3,4-dimethoxyphenyl)-2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is CCOC[C@@H](O)CN(C)Cc1nc2scc(-c3ccc(OC)c(OC)c3)c2c(=O)[nH]1.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZOSDPTUJXSFEJS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-5-29-11-14(25)9-24(2)10-18-22-20(26)19-15(12-30-21(19)23-18)13-6-7-16(27-3)17(8-13)28-4/h6-8,12,14,25H,5,9-11H2,1-4H3,(H,22,23,26)/t14-/m0/s1.
What are the key properties of 5-(3,4-dimethoxyphenyl)-2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(3,4-dimethoxyphenyl)-2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 433.53 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 93195081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).