3-butan-2-yl-9-(dimethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one

C16H19N3OS — CID 143487549

IUPAC3-butan-2-yl-9-(dimethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCCC(C)n1cnc2c(sc3cccc(N(C)C)c32)c1=O
InChIInChI=1S/C16H19N3OS/c1-5-10(2)19-9-17-14-13-11(18(3)4)7-6-8-12(13)21-15(14)16(19)20/h6-10H,5H2,1-4H3
InChIKeyURYXPZUTGSJTHT-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.65
Rot. Bonds3

About 3-butan-2-yl-9-(dimethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one

3-butan-2-yl-9-(dimethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 143487549) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 3-butan-2-yl-9-(dimethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-butan-2-yl-9-(dimethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID143487549
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name3-butan-2-yl-9-(dimethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCCC(C)n1cnc2c(sc3cccc(N(C)C)c32)c1=O
InChIInChI=1S/C16H19N3OS/c1-5-10(2)19-9-17-14-13-11(18(3)4)7-6-8-12(13)21-15(14)16(19)20/h6-10H,5H2,1-4H3
InChIKeyURYXPZUTGSJTHT-UHFFFAOYSA-N
XLogP3.65
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-N,1-N,9-N,9-N-tetramethyldibenzothiophene-1,9-diamine
CID 14024666
13-(dimethylamino)-5-[3-(1-nitrosoethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 91364602
13-(dimethylamino)-5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;1-ethylazepane
CID 143160397
13-[(2S)-butan-2-yl]-17-[(4-chlorophenyl)methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 2006548
5-[(3,4-dichlorophenyl)methyl]-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 11553215
CID 157357915
CID 157357915
13-[(2S)-butan-2-yl]-17-[(2-chlorophenyl)methyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 2008743
2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide
CID 95920734
3-(4-chlorophenyl)-9-(dimethylamino)-5-methylpyrimido[5,4-b]indol-4-one
CID 70868984
13-butan-2-yl-17-(2-fluorophenyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 4688727
2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide
CID 50773524
3-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-9-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 95920747

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-9-(dimethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-butan-2-yl-9-(dimethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 143487549) is 3-butan-2-yl-9-(dimethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-butan-2-yl-9-(dimethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-butan-2-yl-9-(dimethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one is CCC(C)n1cnc2c(sc3cccc(N(C)C)c32)c1=O.
What is the InChIKey of 3-butan-2-yl-9-(dimethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is URYXPZUTGSJTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-5-10(2)19-9-17-14-13-11(18(3)4)7-6-8-12(13)21-15(14)16(19)20/h6-10H,5H2,1-4H3.
What are the key properties of 3-butan-2-yl-9-(dimethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
3-butan-2-yl-9-(dimethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 301.42 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-9-(dimethylamino)-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 143487549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).