5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxamide

C17H13N5O3S2 — CID 69404540

IUPAC5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(C(N)=O)c(C)c23)C1=O
InChIInChI=1S/C17H13N5O3S2/c1-7-6-10(23)22(17(7)25)21-15-11-8(2)12(13(18)24)27-16(11)20-14(19-15)9-4-3-5-26-9/h3-6H,1-2H3,(H2,18,24)(H,19,20,21)
InChIKeyGCAJSUGVGYEWPI-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.47
Rot. Bonds4

About 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxamide

5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 69404540) has the molecular formula C17H13N5O3S2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID69404540
Molecular FormulaC17H13N5O3S2
Molecular Weight399.46 g/mol
Exact Mass399.05
IUPAC Name5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(C(N)=O)c(C)c23)C1=O
InChIInChI=1S/C17H13N5O3S2/c1-7-6-10(23)22(17(7)25)21-15-11-8(2)12(13(18)24)27-16(11)20-14(19-15)9-4-3-5-26-9/h3-6H,1-2H3,(H2,18,24)(H,19,20,21)
InChIKeyGCAJSUGVGYEWPI-UHFFFAOYSA-N
XLogP2.47
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.47
H-Bond Donors ≤ 52
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 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxamide (CID 69404540) is 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxamide is CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(C(N)=O)c(C)c23)C1=O.
What is the InChIKey of 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is GCAJSUGVGYEWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3S2/c1-7-6-10(23)22(17(7)25)21-15-11-8(2)12(13(18)24)27-16(11)20-14(19-15)9-4-3-5-26-9/h3-6H,1-2H3,(H2,18,24)(H,19,20,21).
What are the key properties of 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxamide?
5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 399.46 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 69404540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).