3-benzyl-5-methyl-4-oxo-N,N-bis(prop-2-enyl)thieno[2,3-d]pyrimidine-6-carboxamide

C21H21N3O2S — CID 110498106

IUPAC3-benzyl-5-methyl-4-oxo-N,N-bis(prop-2-enyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESC=CCN(CC=C)C(=O)c1sc2ncn(Cc3ccccc3)c(=O)c2c1C
InChIInChI=1S/C21H21N3O2S/c1-4-11-23(12-5-2)21(26)18-15(3)17-19(27-18)22-14-24(20(17)25)13-16-9-7-6-8-10-16/h4-10,14H,1-2,11-13H2,3H3
InChIKeyZBBPDSSZICWCKD-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.63
Rot. Bonds7

About 3-benzyl-5-methyl-4-oxo-N,N-bis(prop-2-enyl)thieno[2,3-d]pyrimidine-6-carboxamide

3-benzyl-5-methyl-4-oxo-N,N-bis(prop-2-enyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 110498106) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 3-benzyl-5-methyl-4-oxo-N,N-bis(prop-2-enyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-5-methyl-4-oxo-N,N-bis(prop-2-enyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID110498106
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name3-benzyl-5-methyl-4-oxo-N,N-bis(prop-2-enyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESC=CCN(CC=C)C(=O)c1sc2ncn(Cc3ccccc3)c(=O)c2c1C
InChIInChI=1S/C21H21N3O2S/c1-4-11-23(12-5-2)21(26)18-15(3)17-19(27-18)22-14-24(20(17)25)13-16-9-7-6-8-10-16/h4-10,14H,1-2,11-13H2,3H3
InChIKeyZBBPDSSZICWCKD-UHFFFAOYSA-N
XLogP3.63
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-N-butyl-N-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110498093
3-benzyl-N-ethyl-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 110498125
3-benzyl-5-methyl-N-(3-methylbutyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496574
11-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]undecanoic acid
CID 110496533
3-benzyl-N-[(4-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496565
2-[[2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]acetic acid
CID 110496555
N-(4-acetamidophenyl)-3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46300340
3-benzyl-N-butan-2-yl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496488
3-benzyl-5-methyl-4-oxo-N-(1-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 110496526
3-benzyl-N-cycloheptyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496514
3-benzyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496582
3-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496515

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methyl-4-oxo-N,N-bis(prop-2-enyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-benzyl-5-methyl-4-oxo-N,N-bis(prop-2-enyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 110498106) is 3-benzyl-5-methyl-4-oxo-N,N-bis(prop-2-enyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-benzyl-5-methyl-4-oxo-N,N-bis(prop-2-enyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-benzyl-5-methyl-4-oxo-N,N-bis(prop-2-enyl)thieno[2,3-d]pyrimidine-6-carboxamide is C=CCN(CC=C)C(=O)c1sc2ncn(Cc3ccccc3)c(=O)c2c1C.
What is the InChIKey of 3-benzyl-5-methyl-4-oxo-N,N-bis(prop-2-enyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ZBBPDSSZICWCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-4-11-23(12-5-2)21(26)18-15(3)17-19(27-18)22-14-24(20(17)25)13-16-9-7-6-8-10-16/h4-10,14H,1-2,11-13H2,3H3.
What are the key properties of 3-benzyl-5-methyl-4-oxo-N,N-bis(prop-2-enyl)thieno[2,3-d]pyrimidine-6-carboxamide?
3-benzyl-5-methyl-4-oxo-N,N-bis(prop-2-enyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methyl-4-oxo-N,N-bis(prop-2-enyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 110498106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).