3-benzyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C20H18N4O4S2 — CID 110496582

IUPAC3-benzyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCN2C(=O)CSC2=O)sc2ncn(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C20H18N4O4S2/c1-12-15-18(22-11-23(19(15)27)9-13-5-3-2-4-6-13)30-16(12)17(26)21-7-8-24-14(25)10-29-20(24)28/h2-6,11H,7-10H2,1H3,(H,21,26)
InChIKeyUTIOMKYHRGALTD-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.24
Rot. Bonds6

About 3-benzyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

3-benzyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 110496582) has the molecular formula C20H18N4O4S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-benzyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID110496582
Molecular FormulaC20H18N4O4S2
Molecular Weight442.52 g/mol
Exact Mass442.08
IUPAC Name3-benzyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCN2C(=O)CSC2=O)sc2ncn(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C20H18N4O4S2/c1-12-15-18(22-11-23(19(15)27)9-13-5-3-2-4-6-13)30-16(12)17(26)21-7-8-24-14(25)10-29-20(24)28/h2-6,11H,7-10H2,1H3,(H,21,26)
InChIKeyUTIOMKYHRGALTD-UHFFFAOYSA-N
XLogP2.24
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496515
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-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
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-(1-benzylpiperidin-4-yl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496579
N-(4-acetamidophenyl)-3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46300340
3-benzyl-N-ethyl-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 110498125
N-benzyl-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5159971

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 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) is 3-benzyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-benzyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-benzyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCN2C(=O)CSC2=O)sc2ncn(Cc3ccccc3)c(=O)c12.
What is the InChIKey of 3-benzyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is UTIOMKYHRGALTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S2/c1-12-15-18(22-11-23(19(15)27)9-13-5-3-2-4-6-13)30-16(12)17(26)21-7-8-24-14(25)10-29-20(24)28/h2-6,11H,7-10H2,1H3,(H,21,26).
What are the key properties of 3-benzyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
3-benzyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 110496582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).