2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H27N3O2S — CID 46015917

IUPAC2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCCC(O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CC1
InChIInChI=1S/C20H27N3O2S/c1-2-3-6-14(24)11-23(13-9-10-13)12-17-21-19(25)18-15-7-4-5-8-16(15)26-20(18)22-17/h2,13-14,24H,1,3-12H2,(H,21,22,25)
InChIKeyHZGFPAFQNHJXMV-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.15
Rot. Bonds8

About 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 46015917) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID46015917
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=CCCC(O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CC1
InChIInChI=1S/C20H27N3O2S/c1-2-3-6-14(24)11-23(13-9-10-13)12-17-21-19(25)18-15-7-4-5-8-16(15)26-20(18)22-17/h2,13-14,24H,1,3-12H2,(H,21,22,25)
InChIKeyHZGFPAFQNHJXMV-UHFFFAOYSA-N
XLogP3.15
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-[[2-hydroxyhex-5-enyl(3-methylbutyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016265
methyl 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839950
(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-[[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
10-[[cyclohexyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183787
2-[[2-hydroxybutyl(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42839066
(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
10-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-propan-2-ylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183752
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
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-[[[(2S)-2-hydroxypentyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93182287
2-[[[(2R)-2-hydroxypentyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93182289

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 46015917) is 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=CCCC(O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CC1.
What is the InChIKey of 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is HZGFPAFQNHJXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-2-3-6-14(24)11-23(13-9-10-13)12-17-21-19(25)18-15-7-4-5-8-16(15)26-20(18)22-17/h2,13-14,24H,1,3-12H2,(H,21,22,25).
What are the key properties of 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 373.52 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46015917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).