2-[(4-tert-butylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C24H26N2O2S2 — CID 5100465

IUPAC2-[(4-tert-butylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCc3ccc(C(C)(C)C)cc3)n(Cc3ccco3)c(=O)c2c1C
InChIInChI=1S/C24H26N2O2S2/c1-15-16(2)30-21-20(15)22(27)26(13-19-7-6-12-28-19)23(25-21)29-14-17-8-10-18(11-9-17)24(3,4)5/h6-12H,13-14H2,1-5H3
InChIKeyVCZIVBVIYVTBHR-UHFFFAOYSA-N
MW438.62 g/mol
LogP6.31
Rot. Bonds5

About 2-[(4-tert-butylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

2-[(4-tert-butylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 5100465) has the molecular formula C24H26N2O2S2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID5100465
Molecular FormulaC24H26N2O2S2
Molecular Weight438.62 g/mol
Exact Mass438.14
IUPAC Name2-[(4-tert-butylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCc3ccc(C(C)(C)C)cc3)n(Cc3ccco3)c(=O)c2c1C
InChIInChI=1S/C24H26N2O2S2/c1-15-16(2)30-21-20(15)22(27)26(13-19-7-6-12-28-19)23(25-21)29-14-17-8-10-18(11-9-17)24(3,4)5/h6-12H,13-14H2,1-5H3
InChIKeyVCZIVBVIYVTBHR-UHFFFAOYSA-N
XLogP6.31
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4-tert-butylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-(furan-2-ylmethyl)-5,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 3569111
2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 932496
2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 2012443
3-[(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 52695219
2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41300627
2-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-7-chloro-3-(furan-2-ylmethyl)quinazolin-4-one
CID 24558182
3-(furan-2-ylmethyl)-6-methyl-2-[(4-methylphenyl)methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920987
3-ethyl-5,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 3674574
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
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 982514
5,6-dimethyl-3-(pyridin-2-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 55920846
3-(furan-2-ylmethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7953831

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 5100465) is 2-[(4-tert-butylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCc3ccc(C(C)(C)C)cc3)n(Cc3ccco3)c(=O)c2c1C.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is VCZIVBVIYVTBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S2/c1-15-16(2)30-21-20(15)22(27)26(13-19-7-6-12-28-19)23(25-21)29-14-17-8-10-18(11-9-17)24(3,4)5/h6-12H,13-14H2,1-5H3.
What are the key properties of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
2-[(4-tert-butylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 438.62 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 5100465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).