methyl 4-[5,6-dimethyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate

C24H24N2O3S — CID 110832564

IUPACmethyl 4-[5,6-dimethyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
SMILESCOC(=O)CCCn1c(Cc2cccc3ccccc23)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C24H24N2O3S/c1-15-16(2)30-23-22(15)24(28)26(13-7-12-21(27)29-3)20(25-23)14-18-10-6-9-17-8-4-5-11-19(17)18/h4-6,8-11H,7,12-14H2,1-3H3
InChIKeyMWLHFOJRAKGYLX-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.77
Rot. Bonds6

About methyl 4-[5,6-dimethyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate

methyl 4-[5,6-dimethyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate (PubChem CID 110832564) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is methyl 4-[5,6-dimethyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5,6-dimethyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
PubChem CID110832564
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Namemethyl 4-[5,6-dimethyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
SMILESCOC(=O)CCCn1c(Cc2cccc3ccccc23)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C24H24N2O3S/c1-15-16(2)30-23-22(15)24(28)26(13-7-12-21(27)29-3)20(25-23)14-18-10-6-9-17-8-4-5-11-19(17)18/h4-6,8-11H,7,12-14H2,1-3H3
InChIKeyMWLHFOJRAKGYLX-UHFFFAOYSA-N
XLogP4.77
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[5,6-dimethyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate with MolForge

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Related Compounds

4-[6-carbamoyl-5-methyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 110832590
2-[2-[(2-methoxyphenyl)methyl]-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28899341
2-[5-[3-(2-hydroxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]pentyl]benzo[de]isoquinoline-1,3-dione
CID 3152025
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-naphthalen-1-ylpropanamide
CID 16618781
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 3383063
methyl 9-naphthalen-1-yl-8-oxononanoate
CID 58248652
methyl 4-[2,5-dimethyl-3-[2-(2-naphthalen-1-ylacetyl)oxyacetyl]pyrrol-1-yl]butanoate
CID 7782959
methyl 4-(naphthalen-1-ylmethylamino)butanoate
CID 60676758
methyl 4-(2-methyl-6-oxo-1-pyridinyl)butanoate
CID 60875653
methyl 7-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)heptanoate
CID 18378938
methyl 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate
CID 3358713
3-ethyl-5,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 933824

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5,6-dimethyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
The IUPAC name of methyl 4-[5,6-dimethyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate (CID 110832564) is methyl 4-[5,6-dimethyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate.
What is the SMILES notation for methyl 4-[5,6-dimethyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
The canonical SMILES for methyl 4-[5,6-dimethyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate is COC(=O)CCCn1c(Cc2cccc3ccccc23)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of methyl 4-[5,6-dimethyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
The InChIKey is MWLHFOJRAKGYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-15-16(2)30-23-22(15)24(28)26(13-7-12-21(27)29-3)20(25-23)14-18-10-6-9-17-8-4-5-11-19(17)18/h4-6,8-11H,7,12-14H2,1-3H3.
What are the key properties of methyl 4-[5,6-dimethyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate?
methyl 4-[5,6-dimethyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate has a molecular weight of 420.53 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5,6-dimethyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate is sourced from PubChem (CID 110832564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).