(7R)-2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-methylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C19H29N3O3S — CID 93194633

IUPAC(7R)-2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-methylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)OC[C@@H](O)CN(C)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3
InChIInChI=1S/C19H29N3O3S/c1-11(2)25-10-13(23)8-22(4)9-16-20-18(24)17-14-6-5-12(3)7-15(14)26-19(17)21-16/h11-13,23H,5-10H2,1-4H3,(H,20,21,24)/t12-,13+/m1/s1
InChIKeyGFWYLQHQLZBJMJ-OLZOCXBDSA-N
MW379.53 g/mol
LogP2.33
Rot. Bonds7

About (7R)-2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-methylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7R)-2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-methylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 93194633) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is (7R)-2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-methylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7R)-2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-methylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID93194633
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name(7R)-2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-methylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)OC[C@@H](O)CN(C)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3
InChIInChI=1S/C19H29N3O3S/c1-11(2)25-10-13(23)8-22(4)9-16-20-18(24)17-14-6-5-12(3)7-15(14)26-19(17)21-16/h11-13,23H,5-10H2,1-4H3,(H,20,21,24)/t12-,13+/m1/s1
InChIKeyGFWYLQHQLZBJMJ-OLZOCXBDSA-N
XLogP2.33
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7R)-2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-methylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(7S)-2-[[[(2S)-2-hydroxypropyl]-propylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 98630196
(7S)-2-[[ethyl-[(2R)-2-hydroxypropyl]amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93196247
2-[[ethyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46018051
(7R)-2-[[cyclopropyl-[(2R)-3-ethoxy-2-hydroxypropyl]amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93194604
(7S)-2-[[[(2R)-3-ethoxy-2-hydroxypropyl]-prop-2-enylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 99728231
10-[[[(2S)-2-hydroxy-3-methoxypropyl]-methylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183930
2-[[cyclohexyl-(2-hydroxy-3-prop-2-enoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46016373
(7S)-2-[[[(2S)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 98754533
2-[[ethyl-(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46016312
2-[[(2-hydroxy-2-methylpropyl)-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42839461
2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46016363
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

Frequently Asked Questions

What is the IUPAC name of (7R)-2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-methylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7R)-2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-methylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 93194633) is (7R)-2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-methylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7R)-2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-methylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7R)-2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-methylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)OC[C@@H](O)CN(C)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3.
What is the InChIKey of (7R)-2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-methylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is GFWYLQHQLZBJMJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-11(2)25-10-13(23)8-22(4)9-16-20-18(24)17-14-6-5-12(3)7-15(14)26-19(17)21-16/h11-13,23H,5-10H2,1-4H3,(H,20,21,24)/t12-,13+/m1/s1.
What are the key properties of (7R)-2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-methylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7R)-2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-methylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 379.53 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-methylamino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 93194633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).