3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C18H18N4O2S2 — CID 1093547

IUPAC3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CCn3cnc4sc(C)c(C)c4c3=O)c(=O)c2c1C
InChIInChI=1S/C18H18N4O2S2/c1-9-11(3)25-15-13(9)17(23)21(7-19-15)5-6-22-8-20-16-14(18(22)24)10(2)12(4)26-16/h7-8H,5-6H2,1-4H3
InChIKeyNJXNFSHVXORFFO-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.16
Rot. Bonds3

About 3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 1093547) has the molecular formula C18H18N4O2S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID1093547
Molecular FormulaC18H18N4O2S2
Molecular Weight386.50 g/mol
Exact Mass386.09
IUPAC Name3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CCn3cnc4sc(C)c(C)c4c3=O)c(=O)c2c1C
InChIInChI=1S/C18H18N4O2S2/c1-9-11(3)25-15-13(9)17(23)21(7-19-15)5-6-22-8-20-16-14(18(22)24)10(2)12(4)26-16/h7-8H,5-6H2,1-4H3
InChIKeyNJXNFSHVXORFFO-UHFFFAOYSA-N
XLogP3.16
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-(dimethylamino)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 19245056
3-[3-(dimethylamino)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 19245042
5,6-dimethyl-3-[3-(propylamino)propyl]thieno[2,3-d]pyrimidin-4-one
CID 61387977
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanehydrazide
CID 60713001
3-(3,3-diethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 63628612
N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18150899
3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid
CID 39164695
5,6-dimethyl-3-[4-(4-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one
CID 7731373
3-[(4-ethylphenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 734927
5,6-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]thieno[2,3-d]pyrimidin-4-one
CID 103073948
3-[(2R)-2,3-dihydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7232415
3-[2-(furan-2-ylmethylamino)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 62564089

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 1093547) is 3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CCn3cnc4sc(C)c(C)c4c3=O)c(=O)c2c1C.
What is the InChIKey of 3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is NJXNFSHVXORFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S2/c1-9-11(3)25-15-13(9)17(23)21(7-19-15)5-6-22-8-20-16-14(18(22)24)10(2)12(4)26-16/h7-8H,5-6H2,1-4H3.
What are the key properties of 3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 386.50 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1093547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).