3-benzyl-N-butyl-N-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C21H25N3O2S — CID 110498093

IUPAC3-benzyl-N-butyl-N-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCCN(CC)C(=O)c1sc2ncn(Cc3ccccc3)c(=O)c2c1C
InChIInChI=1S/C21H25N3O2S/c1-4-6-12-23(5-2)21(26)18-15(3)17-19(27-18)22-14-24(20(17)25)13-16-10-8-7-9-11-16/h7-11,14H,4-6,12-13H2,1-3H3
InChIKeyDXRQRAHEQYQPCQ-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.08
Rot. Bonds7

About 3-benzyl-N-butyl-N-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

3-benzyl-N-butyl-N-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 110498093) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 3-benzyl-N-butyl-N-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-butyl-N-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID110498093
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name3-benzyl-N-butyl-N-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCCN(CC)C(=O)c1sc2ncn(Cc3ccccc3)c(=O)c2c1C
InChIInChI=1S/C21H25N3O2S/c1-4-6-12-23(5-2)21(26)18-15(3)17-19(27-18)22-14-24(20(17)25)13-16-10-8-7-9-11-16/h7-11,14H,4-6,12-13H2,1-3H3
InChIKeyDXRQRAHEQYQPCQ-UHFFFAOYSA-N
XLogP4.08
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-5-methyl-4-oxo-N,N-bis(prop-2-enyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 110498106
3-benzyl-N-ethyl-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 110498125
N-butyl-3-[(2-fluorophenyl)methyl]-N,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4518307
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-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499662
3-benzyl-N-butan-2-yl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496488
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
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
N-(4-acetamidophenyl)-3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46300340

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-butyl-N-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-benzyl-N-butyl-N-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 110498093) is 3-benzyl-N-butyl-N-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-benzyl-N-butyl-N-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-benzyl-N-butyl-N-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is CCCCN(CC)C(=O)c1sc2ncn(Cc3ccccc3)c(=O)c2c1C.
What is the InChIKey of 3-benzyl-N-butyl-N-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is DXRQRAHEQYQPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-4-6-12-23(5-2)21(26)18-15(3)17-19(27-18)22-14-24(20(17)25)13-16-10-8-7-9-11-16/h7-11,14H,4-6,12-13H2,1-3H3.
What are the key properties of 3-benzyl-N-butyl-N-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
3-benzyl-N-butyl-N-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 383.52 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-butyl-N-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 110498093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).