[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate

C22H24N2O6S2 — CID 40943371

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
SMILESCOc1ccc(C(=O)COC(=O)[C@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)c(OC)c1
InChIInChI=1S/C22H24N2O6S2/c1-11-12(2)32-21-19(11)20(26)23-18(24-21)10-31-13(3)22(27)30-9-16(25)15-7-6-14(28-4)8-17(15)29-5/h6-8,13H,9-10H2,1-5H3,(H,23,24,26)/t13-/m0/s1
InChIKeySGTFIIZMUSDSFR-ZDUSSCGKSA-N
MW476.58 g/mol
LogP3.67
Rot. Bonds9

About [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate (PubChem CID 40943371) has the molecular formula C22H24N2O6S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
PubChem CID40943371
Molecular FormulaC22H24N2O6S2
Molecular Weight476.58 g/mol
Exact Mass476.11
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
SMILESCOc1ccc(C(=O)COC(=O)[C@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)c(OC)c1
InChIInChI=1S/C22H24N2O6S2/c1-11-12(2)32-21-19(11)20(26)23-18(24-21)10-31-13(3)22(27)30-9-16(25)15-7-6-14(28-4)8-17(15)29-5/h6-8,13H,9-10H2,1-5H3,(H,23,24,26)/t13-/m0/s1
InChIKeySGTFIIZMUSDSFR-ZDUSSCGKSA-N
XLogP3.67
TPSA107.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate with MolForge

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Related Compounds

[2-(methylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 7624899
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 7250493
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 18231297
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7588553
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 7250501
1,3-benzodioxol-5-yl (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 41044655
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 26950482
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 18106396
[2-(cyclopentylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 7624912
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 42997890
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[4-(2-methoxyethoxy)phenyl]propanamide
CID 55658237
methyl N-[4-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]phenyl]carbamate
CID 55806002

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate (CID 40943371) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate is COc1ccc(C(=O)COC(=O)[C@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?
The InChIKey is SGTFIIZMUSDSFR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24N2O6S2/c1-11-12(2)32-21-19(11)20(26)23-18(24-21)10-31-13(3)22(27)30-9-16(25)15-7-6-14(28-4)8-17(15)29-5/h6-8,13H,9-10H2,1-5H3,(H,23,24,26)/t13-/m0/s1.
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate has a molecular weight of 476.58 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate is sourced from PubChem (CID 40943371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).