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

C22H25N3O2S — CID 110496514

IUPAC3-benzyl-N-cycloheptyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NC2CCCCCC2)sc2ncn(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C22H25N3O2S/c1-15-18-21(23-14-25(22(18)27)13-16-9-5-4-6-10-16)28-19(15)20(26)24-17-11-7-2-3-8-12-17/h4-6,9-10,14,17H,2-3,7-8,11-13H2,1H3,(H,24,26)
InChIKeyGFUQZMLXZPOGKO-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.27
Rot. Bonds4

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

3-benzyl-N-cycloheptyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 110496514) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-benzyl-N-cycloheptyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-cycloheptyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID110496514
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name3-benzyl-N-cycloheptyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NC2CCCCCC2)sc2ncn(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C22H25N3O2S/c1-15-18-21(23-14-25(22(18)27)13-16-9-5-4-6-10-16)28-19(15)20(26)24-17-11-7-2-3-8-12-17/h4-6,9-10,14,17H,2-3,7-8,11-13H2,1H3,(H,24,26)
InChIKeyGFUQZMLXZPOGKO-UHFFFAOYSA-N
XLogP4.27
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-N-(1-benzylpiperidin-4-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496579
3-benzyl-5-methyl-N-(3-methylbutyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496574
N-(1-benzylpiperidin-4-yl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 15999563
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
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
3-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496515
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
1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid
CID 110498083

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-cycloheptyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-benzyl-N-cycloheptyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 110496514) is 3-benzyl-N-cycloheptyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-benzyl-N-cycloheptyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-benzyl-N-cycloheptyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NC2CCCCCC2)sc2ncn(Cc3ccccc3)c(=O)c12.
What is the InChIKey of 3-benzyl-N-cycloheptyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is GFUQZMLXZPOGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-15-18-21(23-14-25(22(18)27)13-16-9-5-4-6-10-16)28-19(15)20(26)24-17-11-7-2-3-8-12-17/h4-6,9-10,14,17H,2-3,7-8,11-13H2,1H3,(H,24,26).
What are the key properties of 3-benzyl-N-cycloheptyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
3-benzyl-N-cycloheptyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-cycloheptyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 110496514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).