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

C17H11N5O2S2 — CID 118464670

IUPAC5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carbonitrile
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(C#N)c(C)c23)C1=O
InChIInChI=1S/C17H11N5O2S2/c1-8-6-12(23)22(17(8)24)21-15-13-9(2)11(7-18)26-16(13)20-14(19-15)10-4-3-5-25-10/h3-6H,1-2H3,(H,19,20,21)
InChIKeyHXEGFBJTSGMKGQ-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.24
Rot. Bonds3

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

5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 118464670) has the molecular formula C17H11N5O2S2 and a molecular weight of 381.44 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-carbonitrile.

Molecular Properties

Compound Name5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carbonitrile
PubChem CID118464670
Molecular FormulaC17H11N5O2S2
Molecular Weight381.44 g/mol
Exact Mass381.04
IUPAC Name5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carbonitrile
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(C#N)c(C)c23)C1=O
InChIInChI=1S/C17H11N5O2S2/c1-8-6-12(23)22(17(8)24)21-15-13-9(2)11(7-18)26-16(13)20-14(19-15)10-4-3-5-25-10/h3-6H,1-2H3,(H,19,20,21)
InChIKeyHXEGFBJTSGMKGQ-UHFFFAOYSA-N
XLogP3.24
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.24
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 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carbonitrile (CID 118464670) is 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carbonitrile.
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-carbonitrile?
The canonical SMILES for 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carbonitrile is CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(C#N)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-carbonitrile?
The InChIKey is HXEGFBJTSGMKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O2S2/c1-8-6-12(23)22(17(8)24)21-15-13-9(2)11(7-18)26-16(13)20-14(19-15)10-4-3-5-25-10/h3-6H,1-2H3,(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-carbonitrile?
5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 381.44 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 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-carbonitrile is sourced from PubChem (CID 118464670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).