3-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C21H24N4O3S — CID 110496515

IUPAC3-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCN2CCOCC2)sc2ncn(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C21H24N4O3S/c1-15-17-20(23-14-25(21(17)27)13-16-5-3-2-4-6-16)29-18(15)19(26)22-7-8-24-9-11-28-12-10-24/h2-6,14H,7-13H2,1H3,(H,22,26)
InChIKeyQYQULRVSALKDGI-UHFFFAOYSA-N
MW412.52 g/mol
LogP1.88
Rot. Bonds6

About 3-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

3-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 110496515) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID110496515
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name3-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCN2CCOCC2)sc2ncn(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C21H24N4O3S/c1-15-17-20(23-14-25(21(17)27)13-16-5-3-2-4-6-16)29-18(15)19(26)22-7-8-24-9-11-28-12-10-24/h2-6,14H,7-13H2,1H3,(H,22,26)
InChIKeyQYQULRVSALKDGI-UHFFFAOYSA-N
XLogP1.88
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-ethoxyethyl)-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4075714
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-(3-methylbutyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496574
5-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3-propylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4640999
11-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]undecanoic acid
CID 110496533
3-benzyl-N-(1-benzylpiperidin-4-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496579
3-benzyl-N-butan-2-yl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496488
3-benzyl-N-cycloheptyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496514
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
6-acetyl-5-methyl-3-(2-morpholin-4-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 19244973
3-benzyl-5-methyl-4-oxo-N-(1-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 110496526

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 110496515) is 3-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCN2CCOCC2)sc2ncn(Cc3ccccc3)c(=O)c12.
What is the InChIKey of 3-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is QYQULRVSALKDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-15-17-20(23-14-25(21(17)27)13-16-5-3-2-4-6-16)29-18(15)19(26)22-7-8-24-9-11-28-12-10-24/h2-6,14H,7-13H2,1H3,(H,22,26).
What are the key properties of 3-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
3-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 412.52 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 110496515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).