3-(oxolan-2-ylmethyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C25H26N4O3S2 — CID 137012387

IUPAC3-(oxolan-2-ylmethyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(Sc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCCC3)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C25H26N4O3S2/c1-14(21-26-18-10-4-2-8-16(18)22(30)27-21)33-25-28-23-20(17-9-3-5-11-19(17)34-23)24(31)29(25)13-15-7-6-12-32-15/h2,4,8,10,14-15H,3,5-7,9,11-13H2,1H3,(H,26,27,30)
InChIKeyUMVAKZZPJFUYPE-UHFFFAOYSA-N
MW494.64 g/mol
LogP4.61
Rot. Bonds5

About 3-(oxolan-2-ylmethyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(oxolan-2-ylmethyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 137012387) has the molecular formula C25H26N4O3S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(oxolan-2-ylmethyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID137012387
Molecular FormulaC25H26N4O3S2
Molecular Weight494.64 g/mol
Exact Mass494.14
IUPAC Name3-(oxolan-2-ylmethyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(Sc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCCC3)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C25H26N4O3S2/c1-14(21-26-18-10-4-2-8-16(18)22(30)27-21)33-25-28-23-20(17-9-3-5-11-19(17)34-23)24(31)29(25)13-15-7-6-12-32-15/h2,4,8,10,14-15H,3,5-7,9,11-13H2,1H3,(H,26,27,30)
InChIKeyUMVAKZZPJFUYPE-UHFFFAOYSA-N
XLogP4.61
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(oxolan-2-ylmethyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-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

3-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40628916
2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 42975122
(2R)-2-[[12-oxo-11-[[(2R)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanenitrile
CID 2561029
methyl 2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 42975123
(2R)-N,N-dimethyl-2-[[12-oxo-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanamide
CID 8600949
(2S)-N-[[(2S)-oxolan-2-yl]methyl]-2-[[12-oxo-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanamide
CID 25439661
2-[2-[[4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 42975121
2-[(1S)-1-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135569572
3-[[(2R)-oxolan-2-yl]methyl]-2-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25344240
(2R)-N-(5-chloro-2-pyridinyl)-2-[[12-oxo-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]propanamide
CID 2561086
11-ethyl-10-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 135609265
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7823877

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(oxolan-2-ylmethyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 137012387) is 3-(oxolan-2-ylmethyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(oxolan-2-ylmethyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(oxolan-2-ylmethyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(Sc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCCC3)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-(oxolan-2-ylmethyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is UMVAKZZPJFUYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S2/c1-14(21-26-18-10-4-2-8-16(18)22(30)27-21)33-25-28-23-20(17-9-3-5-11-19(17)34-23)24(31)29(25)13-15-7-6-12-32-15/h2,4,8,10,14-15H,3,5-7,9,11-13H2,1H3,(H,26,27,30).
What are the key properties of 3-(oxolan-2-ylmethyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(oxolan-2-ylmethyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 494.64 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 137012387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).