(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

C20H29N3O3S — CID 93194604

IUPAC(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
SMILESCCOC[C@H](O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C1CC1
InChIInChI=1S/C20H29N3O3S/c1-3-26-11-14(24)9-23(13-5-6-13)10-17-21-19(25)18-15-7-4-12(2)8-16(15)27-20(18)22-17/h12-14,24H,3-11H2,1-2H3,(H,21,22,25)/t12-,14-/m1/s1
InChIKeyAXDLBALSFMGPKN-TZMCWYRMSA-N
MW391.54 g/mol
LogP2.47
Rot. Bonds8

About (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

(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 (PubChem CID 93194604) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID93194604
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name(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
SMILESCCOC[C@H](O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C1CC1
InChIInChI=1S/C20H29N3O3S/c1-3-26-11-14(24)9-23(13-5-6-13)10-17-21-19(25)18-15-7-4-12(2)8-16(15)27-20(18)22-17/h12-14,24H,3-11H2,1-2H3,(H,21,22,25)/t12-,14-/m1/s1
InChIKeyAXDLBALSFMGPKN-TZMCWYRMSA-N
XLogP2.47
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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-[[[(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
(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
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-[[benzyl-[(2S)-2-hydroxy-3-phenylmethoxypropyl]amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93194580
(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-[[(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
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
[(2R)-2-hydroxy-3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-prop-2-enylamino]propyl] butanoate
CID 93194617
[(2S)-2-hydroxy-3-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-prop-2-enylamino]propyl] butanoate
CID 93194619
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC[C@H](O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C1CC1.
What is the InChIKey of (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?
The InChIKey is AXDLBALSFMGPKN-TZMCWYRMSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-3-26-11-14(24)9-23(13-5-6-13)10-17-21-19(25)18-15-7-4-12(2)8-16(15)27-20(18)22-17/h12-14,24H,3-11H2,1-2H3,(H,21,22,25)/t12-,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 391.54 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 93194604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).