2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclopentylacetamide

C21H25N3O2S2 — CID 3586874

IUPAC2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclopentylacetamide
SMILESCCCCn1c(SCC(=O)NC2CCCC2)nc2c(sc3ccccc32)c1=O
InChIInChI=1S/C21H25N3O2S2/c1-2-3-12-24-20(26)19-18(15-10-6-7-11-16(15)28-19)23-21(24)27-13-17(25)22-14-8-4-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,22,25)
InChIKeySHZJVKAPENYHFM-UHFFFAOYSA-N
MW415.58 g/mol
LogP4.56
Rot. Bonds7

About 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclopentylacetamide

2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclopentylacetamide (PubChem CID 3586874) has the molecular formula C21H25N3O2S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclopentylacetamide
PubChem CID3586874
Molecular FormulaC21H25N3O2S2
Molecular Weight415.58 g/mol
Exact Mass415.14
IUPAC Name2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclopentylacetamide
SMILESCCCCn1c(SCC(=O)NC2CCCC2)nc2c(sc3ccccc32)c1=O
InChIInChI=1S/C21H25N3O2S2/c1-2-3-12-24-20(26)19-18(15-10-6-7-11-16(15)28-19)23-21(24)27-13-17(25)22-14-8-4-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,22,25)
InChIKeySHZJVKAPENYHFM-UHFFFAOYSA-N
XLogP4.56
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclopentylacetamide with MolForge

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Related Compounds

2-[(5-butyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl)sulfanyl]-N-cyclopentylacetamide
CID 50770867
N-cyclohexyl-2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3513990
N-benzyl-2-[(5-butyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl)sulfanyl]acetamide
CID 50771036
N-cyclohexyl-2-[(7-oxo-3-phenyl-6-propyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 50841705
2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 18559111
2-[[3-(2-hydroxyethyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 15997857
N-cycloheptyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4822867
N-(2-methoxyphenyl)-2-[[3-(3-methoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3505516
N-(4-ethylphenyl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3627224
2-[[3-(3,3-diethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 46369472
2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 4651127
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 46794283

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclopentylacetamide?
The IUPAC name of 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclopentylacetamide (CID 3586874) is 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclopentylacetamide is CCCCn1c(SCC(=O)NC2CCCC2)nc2c(sc3ccccc32)c1=O.
What is the InChIKey of 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclopentylacetamide?
The InChIKey is SHZJVKAPENYHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S2/c1-2-3-12-24-20(26)19-18(15-10-6-7-11-16(15)28-19)23-21(24)27-13-17(25)22-14-8-4-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,22,25).
What are the key properties of 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclopentylacetamide?
2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclopentylacetamide has a molecular weight of 415.58 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-cyclopentylacetamide is sourced from PubChem (CID 3586874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).