methyl 4-[[2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]benzoate

C18H17N3O4S2 — CID 51048499

IUPACmethyl 4-[[2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSCc2nc3sc(C)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H17N3O4S2/c1-10-7-13-16(23)20-14(21-17(13)27-10)8-26-9-15(22)19-12-5-3-11(4-6-12)18(24)25-2/h3-7H,8-9H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyYMDJQUOMYFNKSH-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.95
Rot. Bonds6

About methyl 4-[[2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]benzoate (PubChem CID 51048499) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is methyl 4-[[2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]benzoate
PubChem CID51048499
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC Namemethyl 4-[[2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSCc2nc3sc(C)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H17N3O4S2/c1-10-7-13-16(23)20-14(21-17(13)27-10)8-26-9-15(22)19-12-5-3-11(4-6-12)18(24)25-2/h3-7H,8-9H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyYMDJQUOMYFNKSH-UHFFFAOYSA-N
XLogP2.95
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 51043447
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 51043359
propyl 4-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]benzoate
CID 34145130
methyl (2R)-2-[[2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoate
CID 95395732
N-[4-(dimethylamino)phenyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 7588684
N-[2-(1H-indol-3-yl)ethyl]-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 51048465
methyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135670697
N-(3-chloro-4-methoxyphenyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 27255972
N-(3-methoxypropyl)-2-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 8929166
2-[(4-oxo-6-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide
CID 45495100
N-(3-chlorophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 7250379
methyl 4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoate
CID 4256520

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]benzoate (CID 51048499) is methyl 4-[[2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSCc2nc3sc(C)cc3c(=O)[nH]2)cc1.
What is the InChIKey of methyl 4-[[2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]benzoate?
The InChIKey is YMDJQUOMYFNKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-10-7-13-16(23)20-14(21-17(13)27-10)8-26-9-15(22)19-12-5-3-11(4-6-12)18(24)25-2/h3-7H,8-9H2,1-2H3,(H,19,22)(H,20,21,23).
What are the key properties of methyl 4-[[2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]benzoate has a molecular weight of 403.49 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 51048499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).