(2R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

C20H26N6O2S2 — CID 99782976

IUPAC(2R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
SMILESCc1sc2nc(CS[C@H](C)C(=O)NCc3nnc(C4CCC4)n3C)[nH]c(=O)c2c1C
InChIInChI=1S/C20H26N6O2S2/c1-10-11(2)30-20-16(10)19(28)22-14(23-20)9-29-12(3)18(27)21-8-15-24-25-17(26(15)4)13-6-5-7-13/h12-13H,5-9H2,1-4H3,(H,21,27)(H,22,23,28)/t12-/m1/s1
InChIKeyWIPBUFZTJRUZMD-GFCCVEGCSA-N
MW446.60 g/mol
LogP2.94
Rot. Bonds7

About (2R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

(2R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (PubChem CID 99782976) has the molecular formula C20H26N6O2S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (2R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
PubChem CID99782976
Molecular FormulaC20H26N6O2S2
Molecular Weight446.60 g/mol
Exact Mass446.16
IUPAC Name(2R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
SMILESCc1sc2nc(CS[C@H](C)C(=O)NCc3nnc(C4CCC4)n3C)[nH]c(=O)c2c1C
InChIInChI=1S/C20H26N6O2S2/c1-10-11(2)30-20-16(10)19(28)22-14(23-20)9-29-12(3)18(27)21-8-15-24-25-17(26(15)4)13-6-5-7-13/h12-13H,5-9H2,1-4H3,(H,21,27)(H,22,23,28)/t12-/m1/s1
InChIKeyWIPBUFZTJRUZMD-GFCCVEGCSA-N
XLogP2.94
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide with MolForge

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Related Compounds

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CID 95306594
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(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2,4-dioxoimidazolidin-1-yl)propanamide
CID 51923489
(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(1-phenylcyclobutyl)methyl]propanamide
CID 41412641

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?
The IUPAC name of (2R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (CID 99782976) is (2R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?
The canonical SMILES for (2R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is Cc1sc2nc(CS[C@H](C)C(=O)NCc3nnc(C4CCC4)n3C)[nH]c(=O)c2c1C.
What is the InChIKey of (2R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?
The InChIKey is WIPBUFZTJRUZMD-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H26N6O2S2/c1-10-11(2)30-20-16(10)19(28)22-14(23-20)9-29-12(3)18(27)21-8-15-24-25-17(26(15)4)13-6-5-7-13/h12-13H,5-9H2,1-4H3,(H,21,27)(H,22,23,28)/t12-/m1/s1.
What are the key properties of (2R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?
(2R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide has a molecular weight of 446.60 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 99782976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).