2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

C19H31N3O3S — CID 93222567

IUPAC2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCOC[C@@H](O)CN(Cc1nc2sc(C(C)C)cc2c(=O)[nH]1)CC(C)C
InChIInChI=1S/C19H31N3O3S/c1-6-25-11-14(23)9-22(8-12(2)3)10-17-20-18(24)15-7-16(13(4)5)26-19(15)21-17/h7,12-14,23H,6,8-11H2,1-5H3,(H,20,21,24)/t14-/m0/s1
InChIKeyNOMAXMUSPRZBDE-AWEZNQCLSA-N
MW381.54 g/mol
LogP2.96
Rot. Bonds10

About 2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 93222567) has the molecular formula C19H31N3O3S and a molecular weight of 381.54 g/mol. Its IUPAC name is 2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID93222567
Molecular FormulaC19H31N3O3S
Molecular Weight381.54 g/mol
Exact Mass381.21
IUPAC Name2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCOC[C@@H](O)CN(Cc1nc2sc(C(C)C)cc2c(=O)[nH]1)CC(C)C
InChIInChI=1S/C19H31N3O3S/c1-6-25-11-14(23)9-22(8-12(2)3)10-17-20-18(24)15-7-16(13(4)5)26-19(15)21-17/h7,12-14,23H,6,8-11H2,1-5H3,(H,20,21,24)/t14-/m0/s1
InChIKeyNOMAXMUSPRZBDE-AWEZNQCLSA-N
XLogP2.96
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(3-ethoxy-2-hydroxypropyl)-ethylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42843826
2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-propylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93222588
2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46028068
2-[[benzyl-(2-hydroxy-3-prop-2-ynoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42843804
5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839714
2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46028058
2-[[(2-hydroxy-3-methylbutyl)-propan-2-ylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42843823
prop-2-enyl 2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195496
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
2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-(2-methylpropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194307
10-[[benzyl-(3-ethoxy-2-hydroxypropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016158
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

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 93222567) is 2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is CCOC[C@@H](O)CN(Cc1nc2sc(C(C)C)cc2c(=O)[nH]1)CC(C)C.
What is the InChIKey of 2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NOMAXMUSPRZBDE-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H31N3O3S/c1-6-25-11-14(23)9-22(8-12(2)3)10-17-20-18(24)15-7-16(13(4)5)26-19(15)21-17/h7,12-14,23H,6,8-11H2,1-5H3,(H,20,21,24)/t14-/m0/s1.
What are the key properties of 2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 381.54 g/mol, XLogP of 2.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 93222567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).