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

C18H29N3O3S — CID 93222588

IUPAC2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-propylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCCN(Cc1nc2sc(C(C)C)cc2c(=O)[nH]1)C[C@H](O)COCC
InChIInChI=1S/C18H29N3O3S/c1-5-7-21(9-13(22)11-24-6-2)10-16-19-17(23)14-8-15(12(3)4)25-18(14)20-16/h8,12-13,22H,5-7,9-11H2,1-4H3,(H,19,20,23)/t13-/m0/s1
InChIKeyBNILVRQFKUPDGG-ZDUSSCGKSA-N
MW367.52 g/mol
LogP2.72
Rot. Bonds10

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

2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-propylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 93222588) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-propylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-propylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID93222588
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-propylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCCN(Cc1nc2sc(C(C)C)cc2c(=O)[nH]1)C[C@H](O)COCC
InChIInChI=1S/C18H29N3O3S/c1-5-7-21(9-13(22)11-24-6-2)10-16-19-17(23)14-8-15(12(3)4)25-18(14)20-16/h8,12-13,22H,5-7,9-11H2,1-4H3,(H,19,20,23)/t13-/m0/s1
InChIKeyBNILVRQFKUPDGG-ZDUSSCGKSA-N
XLogP2.72
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 52.72
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]-(2-methylpropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93222567
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
2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-(3-methoxypropyl)amino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46028058
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-[[(2-hydroxy-3-methylbutyl)-propan-2-ylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42843823
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
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
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-[[[(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

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-propylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-propylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 93222588) is 2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-propylamino]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]-propylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-propylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is CCCN(Cc1nc2sc(C(C)C)cc2c(=O)[nH]1)C[C@H](O)COCC.
What is the InChIKey of 2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-propylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BNILVRQFKUPDGG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-5-7-21(9-13(22)11-24-6-2)10-16-19-17(23)14-8-15(12(3)4)25-18(14)20-16/h8,12-13,22H,5-7,9-11H2,1-4H3,(H,19,20,23)/t13-/m0/s1.
What are the key properties of 2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-propylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-propylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 367.52 g/mol, XLogP of 2.72, 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]-propylamino]methyl]-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 93222588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).