methyl 5-(2-methylpropyl)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-thiazole-4-carboxylate

C17H18N4O4S2 — CID 71702235

IUPACmethyl 5-(2-methylpropyl)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)Cn2cnc3sccc3c2=O)sc1CC(C)C
InChIInChI=1S/C17H18N4O4S2/c1-9(2)6-11-13(16(24)25-3)20-17(27-11)19-12(22)7-21-8-18-14-10(15(21)23)4-5-26-14/h4-5,8-9H,6-7H2,1-3H3,(H,19,20,22)
InChIKeyLSZAUDOYGCPFQR-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.54
Rot. Bonds6

About methyl 5-(2-methylpropyl)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-thiazole-4-carboxylate

methyl 5-(2-methylpropyl)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 71702235) has the molecular formula C17H18N4O4S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is methyl 5-(2-methylpropyl)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methylpropyl)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID71702235
Molecular FormulaC17H18N4O4S2
Molecular Weight406.49 g/mol
Exact Mass406.08
IUPAC Namemethyl 5-(2-methylpropyl)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)Cn2cnc3sccc3c2=O)sc1CC(C)C
InChIInChI=1S/C17H18N4O4S2/c1-9(2)6-11-13(16(24)25-3)20-17(27-11)19-12(22)7-21-8-18-14-10(15(21)23)4-5-26-14/h4-5,8-9H,6-7H2,1-3H3,(H,19,20,22)
InChIKeyLSZAUDOYGCPFQR-UHFFFAOYSA-N
XLogP2.54
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methylpropyl)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-(2-methylpropyl)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-thiazole-4-carboxylate (CID 71702235) is methyl 5-(2-methylpropyl)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-methylpropyl)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-methylpropyl)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)Cn2cnc3sccc3c2=O)sc1CC(C)C.
What is the InChIKey of methyl 5-(2-methylpropyl)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is LSZAUDOYGCPFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S2/c1-9(2)6-11-13(16(24)25-3)20-17(27-11)19-12(22)7-21-8-18-14-10(15(21)23)4-5-26-14/h4-5,8-9H,6-7H2,1-3H3,(H,19,20,22).
What are the key properties of methyl 5-(2-methylpropyl)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-thiazole-4-carboxylate?
methyl 5-(2-methylpropyl)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methylpropyl)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71702235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).