[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate

C18H21N3O4S2 — CID 7250483

IUPAC[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
SMILESCc1noc(C)c1CSCC(=O)O[C@@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C18H21N3O4S2/c1-8-12(5)27-18-15(8)17(23)19-16(20-18)11(4)24-14(22)7-26-6-13-9(2)21-25-10(13)3/h11H,6-7H2,1-5H3,(H,19,20,23)/t11-/m0/s1
InChIKeySUXVZUSTIDNFCO-NSHDSACASA-N
MW407.52 g/mol
LogP3.74
Rot. Bonds6

About [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate

[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate (PubChem CID 7250483) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
PubChem CID7250483
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Name[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
SMILESCc1noc(C)c1CSCC(=O)O[C@@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C18H21N3O4S2/c1-8-12(5)27-18-15(8)17(23)19-16(20-18)11(4)24-14(22)7-26-6-13-9(2)21-25-10(13)3/h11H,6-7H2,1-5H3,(H,19,20,23)/t11-/m0/s1
InChIKeySUXVZUSTIDNFCO-NSHDSACASA-N
XLogP3.74
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The IUPAC name of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate (CID 7250483) is [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate.
What is the SMILES notation for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The canonical SMILES for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate is Cc1noc(C)c1CSCC(=O)O[C@@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The InChIKey is SUXVZUSTIDNFCO-NSHDSACASA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-8-12(5)27-18-15(8)17(23)19-16(20-18)11(4)24-14(22)7-26-6-13-9(2)21-25-10(13)3/h11H,6-7H2,1-5H3,(H,19,20,23)/t11-/m0/s1.
What are the key properties of [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate has a molecular weight of 407.52 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate is sourced from PubChem (CID 7250483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).