3-(furan-2-ylmethyl)-7-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C21H21N3O3S2 — CID 46821750

IUPAC3-(furan-2-ylmethyl)-7-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1cc(CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCC(C)C4)no1
InChIInChI=1S/C21H21N3O3S2/c1-12-5-6-16-17(8-12)29-19-18(16)20(25)24(10-15-4-3-7-26-15)21(22-19)28-11-14-9-13(2)27-23-14/h3-4,7,9,12H,5-6,8,10-11H2,1-2H3
InChIKeyCCBUNTWMTDYTDU-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.81
Rot. Bonds5

About 3-(furan-2-ylmethyl)-7-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(furan-2-ylmethyl)-7-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 46821750) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-7-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-7-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID46821750
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name3-(furan-2-ylmethyl)-7-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1cc(CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCC(C)C4)no1
InChIInChI=1S/C21H21N3O3S2/c1-12-5-6-16-17(8-12)29-19-18(16)20(25)24(10-15-4-3-7-26-15)21(22-19)28-11-14-9-13(2)27-23-14/h3-4,7,9,12H,5-6,8,10-11H2,1-2H3
InChIKeyCCBUNTWMTDYTDU-UHFFFAOYSA-N
XLogP4.81
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(furan-2-ylmethyl)-7-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7804245
3-[[(7S)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7804246
4-[[(7S)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile
CID 7804222
(2S)-2-[[(7R)-3-(furan-2-ylmethyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 7804223
(7R)-7-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8784026
10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 8955732
3-(furan-2-ylmethyl)-2-(oxan-2-ylmethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3392108
3-(furan-2-ylmethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7953831
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24577370
7-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112782967
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
(7R)-7-methyl-2-[(3-methylphenyl)methylsulfanyl]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7170597

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-7-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(furan-2-ylmethyl)-7-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 46821750) is 3-(furan-2-ylmethyl)-7-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(furan-2-ylmethyl)-7-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(furan-2-ylmethyl)-7-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1cc(CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCC(C)C4)no1.
What is the InChIKey of 3-(furan-2-ylmethyl)-7-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is CCBUNTWMTDYTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-12-5-6-16-17(8-12)29-19-18(16)20(25)24(10-15-4-3-7-26-15)21(22-19)28-11-14-9-13(2)27-23-14/h3-4,7,9,12H,5-6,8,10-11H2,1-2H3.
What are the key properties of 3-(furan-2-ylmethyl)-7-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(furan-2-ylmethyl)-7-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 427.55 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-7-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46821750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).