2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

C19H24N6O3S2 — CID 39112266

IUPAC2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOCc1nnc(NC(=O)Cn2c(CN3CCCC3)nc3sc(C)c(C)c3c2=O)s1
InChIInChI=1S/C19H24N6O3S2/c1-11-12(2)29-17-16(11)18(27)25(13(20-17)8-24-6-4-5-7-24)9-14(26)21-19-23-22-15(30-19)10-28-3/h4-10H2,1-3H3,(H,21,23,26)
InChIKeyQMNMCVOJGGCNCF-UHFFFAOYSA-N
MW448.57 g/mol
LogP2.31
Rot. Bonds7

About 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 39112266) has the molecular formula C19H24N6O3S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID39112266
Molecular FormulaC19H24N6O3S2
Molecular Weight448.57 g/mol
Exact Mass448.14
IUPAC Name2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOCc1nnc(NC(=O)Cn2c(CN3CCCC3)nc3sc(C)c(C)c3c2=O)s1
InChIInChI=1S/C19H24N6O3S2/c1-11-12(2)29-17-16(11)18(27)25(13(20-17)8-24-6-4-5-7-24)9-14(26)21-19-23-22-15(30-19)10-28-3/h4-10H2,1-3H3,(H,21,23,26)
InChIKeyQMNMCVOJGGCNCF-UHFFFAOYSA-N
XLogP2.31
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 39112266) is 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide is COCc1nnc(NC(=O)Cn2c(CN3CCCC3)nc3sc(C)c(C)c3c2=O)s1.
What is the InChIKey of 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is QMNMCVOJGGCNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S2/c1-11-12(2)29-17-16(11)18(27)25(13(20-17)8-24-6-4-5-7-24)9-14(26)21-19-23-22-15(30-19)10-28-3/h4-10H2,1-3H3,(H,21,23,26).
What are the key properties of 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 448.57 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-3-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 39112266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).