1-[[6-(methoxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione

C18H16N4O3S2 — CID 24900185

IUPAC1-[[6-(methoxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
SMILESCOCc1sc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2c1C
InChIInChI=1S/C18H16N4O3S2/c1-9-7-13(23)22(18(9)24)21-16-14-10(2)12(8-25-3)27-17(14)20-15(19-16)11-5-4-6-26-11/h4-7H,8H2,1-3H3,(H,19,20,21)
InChIKeyYGRRTPIAWXVHNB-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.52
Rot. Bonds5

About 1-[[6-(methoxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione

1-[[6-(methoxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione (PubChem CID 24900185) has the molecular formula C18H16N4O3S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 1-[[6-(methoxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[6-(methoxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
PubChem CID24900185
Molecular FormulaC18H16N4O3S2
Molecular Weight400.49 g/mol
Exact Mass400.07
IUPAC Name1-[[6-(methoxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
SMILESCOCc1sc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2c1C
InChIInChI=1S/C18H16N4O3S2/c1-9-7-13(23)22(18(9)24)21-16-14-10(2)12(8-25-3)27-17(14)20-15(19-16)11-5-4-6-26-11/h4-7H,8H2,1-3H3,(H,19,20,21)
InChIKeyYGRRTPIAWXVHNB-UHFFFAOYSA-N
XLogP3.52
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(methoxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[[6-(methoxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione (CID 24900185) is 1-[[6-(methoxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[6-(methoxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[[6-(methoxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione is COCc1sc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2c1C.
What is the InChIKey of 1-[[6-(methoxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
The InChIKey is YGRRTPIAWXVHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S2/c1-9-7-13(23)22(18(9)24)21-16-14-10(2)12(8-25-3)27-17(14)20-15(19-16)11-5-4-6-26-11/h4-7H,8H2,1-3H3,(H,19,20,21).
What are the key properties of 1-[[6-(methoxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione?
1-[[6-(methoxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione has a molecular weight of 400.49 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(methoxymethyl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 24900185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).