2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C26H24FN3O4S3 — CID 3985186

IUPAC2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C26H24FN3O4S3/c1-29(20-11-12-37(33,34)16-20)22(31)15-36-26-28-24-23(21(14-35-24)18-7-9-19(27)10-8-18)25(32)30(26)13-17-5-3-2-4-6-17/h2-10,14,20H,11-13,15-16H2,1H3
InChIKeyJGUJLJABBSAREX-UHFFFAOYSA-N
MW557.69 g/mol
LogP4.05
Rot. Bonds7

About 2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 3985186) has the molecular formula C26H24FN3O4S3 and a molecular weight of 557.69 g/mol. Its IUPAC name is 2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID3985186
Molecular FormulaC26H24FN3O4S3
Molecular Weight557.69 g/mol
Exact Mass557.09
IUPAC Name2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C26H24FN3O4S3/c1-29(20-11-12-37(33,34)16-20)22(31)15-36-26-28-24-23(21(14-35-24)18-7-9-19(27)10-8-18)25(32)30(26)13-17-5-3-2-4-6-17/h2-10,14,20H,11-13,15-16H2,1H3
InChIKeyJGUJLJABBSAREX-UHFFFAOYSA-N
XLogP4.05
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide with MolForge

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Related Compounds

2-[3-benzyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 1184262
3-benzyl-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 6599757
ethyl 2-(3-benzyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 58691656
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 41183664
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 41166156
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 41117875
2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 40903383
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 41166002
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7923577
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329760
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329761
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 26010762

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 3985186) is 2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1Cc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is JGUJLJABBSAREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O4S3/c1-29(20-11-12-37(33,34)16-20)22(31)15-36-26-28-24-23(21(14-35-24)18-7-9-19(27)10-8-18)25(32)30(26)13-17-5-3-2-4-6-17/h2-10,14,20H,11-13,15-16H2,1H3.
What are the key properties of 2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 557.69 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 3985186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).