3,6-dimethyl-4-oxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]furo[2,3-d]pyrimidine-5-carboxamide

C21H15N3O3S — CID 43048186

IUPAC3,6-dimethyl-4-oxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]furo[2,3-d]pyrimidine-5-carboxamide
SMILESCc1oc2ncn(C)c(=O)c2c1C(=O)Nc1cccc(C#Cc2cccs2)c1
InChIInChI=1S/C21H15N3O3S/c1-13-17(18-20(27-13)22-12-24(2)21(18)26)19(25)23-15-6-3-5-14(11-15)8-9-16-7-4-10-28-16/h3-7,10-12H,1-2H3,(H,23,25)
InChIKeyQYZJINSLPYKPLX-UHFFFAOYSA-N
MW389.44 g/mol
LogP3.55
Rot. Bonds2

About 3,6-dimethyl-4-oxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]furo[2,3-d]pyrimidine-5-carboxamide

3,6-dimethyl-4-oxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]furo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 43048186) has the molecular formula C21H15N3O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is 3,6-dimethyl-4-oxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]furo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3,6-dimethyl-4-oxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]furo[2,3-d]pyrimidine-5-carboxamide
PubChem CID43048186
Molecular FormulaC21H15N3O3S
Molecular Weight389.44 g/mol
Exact Mass389.08
IUPAC Name3,6-dimethyl-4-oxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]furo[2,3-d]pyrimidine-5-carboxamide
SMILESCc1oc2ncn(C)c(=O)c2c1C(=O)Nc1cccc(C#Cc2cccs2)c1
InChIInChI=1S/C21H15N3O3S/c1-13-17(18-20(27-13)22-12-24(2)21(18)26)19(25)23-15-6-3-5-14(11-15)8-9-16-7-4-10-28-16/h3-7,10-12H,1-2H3,(H,23,25)
InChIKeyQYZJINSLPYKPLX-UHFFFAOYSA-N
XLogP3.55
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 40660482
3,6-dimethyl-4-oxo-N-(3,4,5-trimethoxyphenyl)furo[2,3-d]pyrimidine-5-carboxamide
CID 29231564
N-[3-(2-thiophen-2-ylethynyl)phenyl]thiophene-2-carboxamide
CID 30395696
3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]thiophene-2-carboxamide
CID 30694090
3,6-dimethyl-4-oxo-N-[(1R)-1-thiophen-2-ylbutyl]furo[2,3-d]pyrimidine-5-carboxamide
CID 95116969
N-[6-(dimethylamino)-3-pyridinyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 30295845
4-acetamido-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide
CID 30594161
N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 55973160
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide
CID 46419795
4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide
CID 35230362
3,6-dimethyl-N'-(3-nitrobenzoyl)-4-oxofuro[2,3-d]pyrimidine-5-carbohydrazide
CID 29260150
N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 55892404

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-4-oxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]furo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 3,6-dimethyl-4-oxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]furo[2,3-d]pyrimidine-5-carboxamide (CID 43048186) is 3,6-dimethyl-4-oxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]furo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 3,6-dimethyl-4-oxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]furo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 3,6-dimethyl-4-oxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]furo[2,3-d]pyrimidine-5-carboxamide is Cc1oc2ncn(C)c(=O)c2c1C(=O)Nc1cccc(C#Cc2cccs2)c1.
What is the InChIKey of 3,6-dimethyl-4-oxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]furo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is QYZJINSLPYKPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S/c1-13-17(18-20(27-13)22-12-24(2)21(18)26)19(25)23-15-6-3-5-14(11-15)8-9-16-7-4-10-28-16/h3-7,10-12H,1-2H3,(H,23,25).
What are the key properties of 3,6-dimethyl-4-oxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]furo[2,3-d]pyrimidine-5-carboxamide?
3,6-dimethyl-4-oxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]furo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 389.44 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-4-oxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]furo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 43048186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).