3-(3-methylbutyl)-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H28N4OS — CID 45199579

IUPAC3-(3-methylbutyl)-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)CCn1cnc2sc3c(c2c1=O)CCC(NCCc1ccncc1)C3
InChIInChI=1S/C22H28N4OS/c1-15(2)8-12-26-14-25-21-20(22(26)27)18-4-3-17(13-19(18)28-21)24-11-7-16-5-9-23-10-6-16/h5-6,9-10,14-15,17,24H,3-4,7-8,11-13H2,1-2H3
InChIKeyNLJWYLWBGFNJQI-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.59
Rot. Bonds7

About 3-(3-methylbutyl)-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(3-methylbutyl)-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 45199579) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 3-(3-methylbutyl)-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-methylbutyl)-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID45199579
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name3-(3-methylbutyl)-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)CCn1cnc2sc3c(c2c1=O)CCC(NCCc1ccncc1)C3
InChIInChI=1S/C22H28N4OS/c1-15(2)8-12-26-14-25-21-20(22(26)27)18-4-3-17(13-19(18)28-21)24-11-7-16-5-9-23-10-6-16/h5-6,9-10,14-15,17,24H,3-4,7-8,11-13H2,1-2H3
InChIKeyNLJWYLWBGFNJQI-UHFFFAOYSA-N
XLogP3.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3-methylbutyl)-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[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

7-[2-(4-fluorophenyl)ethylamino]-3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 118756972
3-benzyl-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56860567
3-butyl-7-(2-propan-2-yloxyethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45213483
3-butyl-7-[2-(3,4-dimethoxyphenyl)ethylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45198967
(7S)-3-[(2-methoxyphenyl)methyl]-7-(2-phenylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28811125
7-[(2,3-difluorophenyl)methylamino]-3-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45204110
(7R)-7-methyl-3-[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1190024
(7R)-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1162344
(7R)-3-(pyridin-4-ylmethyl)-7-[(3,4,5-trifluorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25364965
(7R)-3-butyl-7-(2-methylsulfanylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 125155244
7-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45244719
7-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45246237

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(3-methylbutyl)-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 45199579) is 3-(3-methylbutyl)-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3-methylbutyl)-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-methylbutyl)-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)CCn1cnc2sc3c(c2c1=O)CCC(NCCc1ccncc1)C3.
What is the InChIKey of 3-(3-methylbutyl)-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is NLJWYLWBGFNJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-15(2)8-12-26-14-25-21-20(22(26)27)18-4-3-17(13-19(18)28-21)24-11-7-16-5-9-23-10-6-16/h5-6,9-10,14-15,17,24H,3-4,7-8,11-13H2,1-2H3.
What are the key properties of 3-(3-methylbutyl)-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(3-methylbutyl)-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 396.56 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 45199579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).