3-[2-[(2-methylphenyl)methylsulfanyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide

C26H27N3O3S2 — CID 46256385

IUPAC3-[2-[(2-methylphenyl)methylsulfanyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1ccccc1CSc1nc2c(sc3ccccc32)c(=O)n1CCC(=O)NCC1CCCO1
InChIInChI=1S/C26H27N3O3S2/c1-17-7-2-3-8-18(17)16-33-26-28-23-20-10-4-5-11-21(20)34-24(23)25(31)29(26)13-12-22(30)27-15-19-9-6-14-32-19/h2-5,7-8,10-11,19H,6,9,12-16H2,1H3,(H,27,30)
InChIKeyONZLBTWBRNUKLU-UHFFFAOYSA-N
MW493.65 g/mol
LogP4.90
Rot. Bonds8

About 3-[2-[(2-methylphenyl)methylsulfanyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide

3-[2-[(2-methylphenyl)methylsulfanyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 46256385) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 3-[2-[(2-methylphenyl)methylsulfanyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[2-[(2-methylphenyl)methylsulfanyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID46256385
Molecular FormulaC26H27N3O3S2
Molecular Weight493.65 g/mol
Exact Mass493.15
IUPAC Name3-[2-[(2-methylphenyl)methylsulfanyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1ccccc1CSc1nc2c(sc3ccccc32)c(=O)n1CCC(=O)NCC1CCCO1
InChIInChI=1S/C26H27N3O3S2/c1-17-7-2-3-8-18(17)16-33-26-28-23-20-10-4-5-11-21(20)34-24(23)25(31)29(26)13-12-22(30)27-15-19-9-6-14-32-19/h2-5,7-8,10-11,19H,6,9,12-16H2,1H3,(H,27,30)
InChIKeyONZLBTWBRNUKLU-UHFFFAOYSA-N
XLogP4.90
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(3-methoxyphenyl)-2-[[4-oxo-3-[4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide
CID 98215725
3-(2-methyl-4-oxoquinazolin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 36994619
2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 3683912
3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide
CID 92694655
N-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide
CID 46370314
6-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)hexanamide
CID 22589599
N-(2-ethyl-6-methylphenyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-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 94071287
4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 92694666
2-[[3-(2-hydroxyethyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 15997857
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 22514052
2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 16807914
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2514715

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylphenyl)methylsulfanyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 3-[2-[(2-methylphenyl)methylsulfanyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide (CID 46256385) is 3-[2-[(2-methylphenyl)methylsulfanyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[2-[(2-methylphenyl)methylsulfanyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-[2-[(2-methylphenyl)methylsulfanyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide is Cc1ccccc1CSc1nc2c(sc3ccccc32)c(=O)n1CCC(=O)NCC1CCCO1.
What is the InChIKey of 3-[2-[(2-methylphenyl)methylsulfanyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is ONZLBTWBRNUKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-17-7-2-3-8-18(17)16-33-26-28-23-20-10-4-5-11-21(20)34-24(23)25(31)29(26)13-12-22(30)27-15-19-9-6-14-32-19/h2-5,7-8,10-11,19H,6,9,12-16H2,1H3,(H,27,30).
What are the key properties of 3-[2-[(2-methylphenyl)methylsulfanyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide?
3-[2-[(2-methylphenyl)methylsulfanyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 493.65 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylphenyl)methylsulfanyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 46256385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).