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

C22H15N5O4S2 — CID 24899942

IUPAC3-methyl-1-[[5-methyl-6-(4-nitrophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc([N+](=O)[O-])cc4)c(C)c23)C1=O
InChIInChI=1S/C22H15N5O4S2/c1-11-10-16(28)26(22(11)29)25-20-17-12(2)18(13-5-7-14(8-6-13)27(30)31)33-21(17)24-19(23-20)15-4-3-9-32-15/h3-10H,1-2H3,(H,23,24,25)
InChIKeyMHQJUGVMKPVCDZ-UHFFFAOYSA-N
MW477.53 g/mol
LogP4.95
Rot. Bonds5

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

3-methyl-1-[[5-methyl-6-(4-nitrophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione (PubChem CID 24899942) has the molecular formula C22H15N5O4S2 and a molecular weight of 477.53 g/mol. Its IUPAC name is 3-methyl-1-[[5-methyl-6-(4-nitrophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[[5-methyl-6-(4-nitrophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione
PubChem CID24899942
Molecular FormulaC22H15N5O4S2
Molecular Weight477.53 g/mol
Exact Mass477.06
IUPAC Name3-methyl-1-[[5-methyl-6-(4-nitrophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc([N+](=O)[O-])cc4)c(C)c23)C1=O
InChIInChI=1S/C22H15N5O4S2/c1-11-10-16(28)26(22(11)29)25-20-17-12(2)18(13-5-7-14(8-6-13)27(30)31)33-21(17)24-19(23-20)15-4-3-9-32-15/h3-10H,1-2H3,(H,23,24,25)
InChIKeyMHQJUGVMKPVCDZ-UHFFFAOYSA-N
XLogP4.95
TPSA118.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[5-methyl-6-(4-nitrophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-[[5-methyl-6-(4-nitrophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione (CID 24899942) is 3-methyl-1-[[5-methyl-6-(4-nitrophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-[[5-methyl-6-(4-nitrophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-[[5-methyl-6-(4-nitrophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione is CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc([N+](=O)[O-])cc4)c(C)c23)C1=O.
What is the InChIKey of 3-methyl-1-[[5-methyl-6-(4-nitrophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione?
The InChIKey is MHQJUGVMKPVCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O4S2/c1-11-10-16(28)26(22(11)29)25-20-17-12(2)18(13-5-7-14(8-6-13)27(30)31)33-21(17)24-19(23-20)15-4-3-9-32-15/h3-10H,1-2H3,(H,23,24,25).
What are the key properties of 3-methyl-1-[[5-methyl-6-(4-nitrophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione?
3-methyl-1-[[5-methyl-6-(4-nitrophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione has a molecular weight of 477.53 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[5-methyl-6-(4-nitrophenyl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione is sourced from PubChem (CID 24899942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).