2-(oxolan-3-ylmethylsulfanyl)-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H28N2O2S2 — CID 112830255

IUPAC2-(oxolan-3-ylmethylsulfanyl)-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCCCn1c(SCC2CCOC2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C20H28N2O2S2/c1-2-3-6-10-22-19(23)17-15-7-4-5-8-16(15)26-18(17)21-20(22)25-13-14-9-11-24-12-14/h14H,2-13H2,1H3
InChIKeyMKWXJCIOPHTEIE-UHFFFAOYSA-N
MW392.59 g/mol
LogP4.66
Rot. Bonds7

About 2-(oxolan-3-ylmethylsulfanyl)-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(oxolan-3-ylmethylsulfanyl)-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 112830255) has the molecular formula C20H28N2O2S2 and a molecular weight of 392.59 g/mol. Its IUPAC name is 2-(oxolan-3-ylmethylsulfanyl)-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(oxolan-3-ylmethylsulfanyl)-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID112830255
Molecular FormulaC20H28N2O2S2
Molecular Weight392.59 g/mol
Exact Mass392.16
IUPAC Name2-(oxolan-3-ylmethylsulfanyl)-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCCCn1c(SCC2CCOC2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C20H28N2O2S2/c1-2-3-6-10-22-19(23)17-15-7-4-5-8-16(15)26-18(17)21-20(22)25-13-14-9-11-24-12-14/h14H,2-13H2,1H3
InChIKeyMKWXJCIOPHTEIE-UHFFFAOYSA-N
XLogP4.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(oxolan-3-ylmethylsulfanyl)-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

10-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7817388
(7R)-7-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[[(3S)-oxolan-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 52504644
2-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2521129
4-butyl-5-methylsulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 3803695
3-ethyl-2-[[(2R)-oxan-2-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2529889
N-carbamoyl-3-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 24587637
methyl 1-[2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 2107246
2-butylsulfanyl-3-(cyclohexylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3129008
2-[(11-hexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-propan-2-ylacetamide
CID 7211408
2-(2-oxoazepan-3-yl)sulfanyl-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24597170
10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 33296642
10-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 24523950

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-3-ylmethylsulfanyl)-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(oxolan-3-ylmethylsulfanyl)-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 112830255) is 2-(oxolan-3-ylmethylsulfanyl)-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(oxolan-3-ylmethylsulfanyl)-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(oxolan-3-ylmethylsulfanyl)-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCCCCn1c(SCC2CCOC2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 2-(oxolan-3-ylmethylsulfanyl)-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is MKWXJCIOPHTEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S2/c1-2-3-6-10-22-19(23)17-15-7-4-5-8-16(15)26-18(17)21-20(22)25-13-14-9-11-24-12-14/h14H,2-13H2,1H3.
What are the key properties of 2-(oxolan-3-ylmethylsulfanyl)-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(oxolan-3-ylmethylsulfanyl)-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 392.59 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-3-ylmethylsulfanyl)-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 112830255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).