3-benzyl-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C26H22N2O4S2 — CID 4802322

IUPAC3-benzyl-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc2c(CSc3nc4sc(C)c(C)c4c(=O)n3Cc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C26H22N2O4S2/c1-15-16(2)34-24-23(15)25(30)28(13-17-7-5-4-6-8-17)26(27-24)33-14-18-11-22(29)32-21-12-19(31-3)9-10-20(18)21/h4-12H,13-14H2,1-3H3
InChIKeyGLLABFIYPXMRNC-UHFFFAOYSA-N
MW490.61 g/mol
LogP5.53
Rot. Bonds6

About 3-benzyl-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-benzyl-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 4802322) has the molecular formula C26H22N2O4S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 3-benzyl-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID4802322
Molecular FormulaC26H22N2O4S2
Molecular Weight490.61 g/mol
Exact Mass490.10
IUPAC Name3-benzyl-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc2c(CSc3nc4sc(C)c(C)c4c(=O)n3Cc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C26H22N2O4S2/c1-15-16(2)34-24-23(15)25(30)28(13-17-7-5-4-6-8-17)26(27-24)33-14-18-11-22(29)32-21-12-19(31-3)9-10-20(18)21/h4-12H,13-14H2,1-3H3
InChIKeyGLLABFIYPXMRNC-UHFFFAOYSA-N
XLogP5.53
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-benzyl-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 30515296
3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 5033837
4-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 41440941
3-(3-chloro-4-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 2451777
3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 3626091
4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one
CID 2404460
4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-7-methoxychromen-2-one
CID 4571185
7-methoxy-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7262981
3-ethyl-5,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 933824
3-(furan-2-ylmethyl)-5,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 3569111
2-(3-benzyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 2586603
3-(2,4-difluorophenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 3505300

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 4802322) is 3-benzyl-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is COc1ccc2c(CSc3nc4sc(C)c(C)c4c(=O)n3Cc3ccccc3)cc(=O)oc2c1.
What is the InChIKey of 3-benzyl-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is GLLABFIYPXMRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S2/c1-15-16(2)34-24-23(15)25(30)28(13-17-7-5-4-6-8-17)26(27-24)33-14-18-11-22(29)32-21-12-19(31-3)9-10-20(18)21/h4-12H,13-14H2,1-3H3.
What are the key properties of 3-benzyl-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-benzyl-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 490.61 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4802322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).