tert-butyl N-[3-[3,5-bis(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-2-oxopropyl]carbamate

C26H23F2N3O4S2 — CID 58691675

IUPACtert-butyl N-[3-[3,5-bis(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-2-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C26H23F2N3O4S2/c1-26(2,3)35-25(34)29-12-19(32)13-37-24-30-22-21(20(14-36-22)15-4-6-16(27)7-5-15)23(33)31(24)18-10-8-17(28)9-11-18/h4-11,14H,12-13H2,1-3H3,(H,29,34)
InChIKeyGTMWUFXMUWJBLI-UHFFFAOYSA-N
MW543.62 g/mol
LogP5.58
Rot. Bonds7

About tert-butyl N-[3-[3,5-bis(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-2-oxopropyl]carbamate

tert-butyl N-[3-[3,5-bis(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-2-oxopropyl]carbamate (PubChem CID 58691675) has the molecular formula C26H23F2N3O4S2 and a molecular weight of 543.62 g/mol. Its IUPAC name is tert-butyl N-[3-[3,5-bis(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-2-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3,5-bis(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-2-oxopropyl]carbamate
PubChem CID58691675
Molecular FormulaC26H23F2N3O4S2
Molecular Weight543.62 g/mol
Exact Mass543.11
IUPAC Nametert-butyl N-[3-[3,5-bis(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-2-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C26H23F2N3O4S2/c1-26(2,3)35-25(34)29-12-19(32)13-37-24-30-22-21(20(14-36-22)15-4-6-16(27)7-5-15)23(33)31(24)18-10-8-17(28)9-11-18/h4-11,14H,12-13H2,1-3H3,(H,29,34)
InChIKeyGTMWUFXMUWJBLI-UHFFFAOYSA-N
XLogP5.58
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[3-[3,5-bis(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-2-oxopropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(4-fluorophenyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 91065348
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 2383686
2-[5-(4-fluorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 3732788
N-(3,4-dimethylphenyl)-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2383702
2-[3-(3-fluorophenyl)-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
CID 143238515
5-(4-fluorophenyl)-3-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 1139851
2-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 2382652
2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
CID 91265517
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 2551427
2-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2382640
2-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1304000
5-(4-chlorophenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 2382663

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3,5-bis(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-2-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3,5-bis(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-2-oxopropyl]carbamate (CID 58691675) is tert-butyl N-[3-[3,5-bis(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-2-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3,5-bis(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-2-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3,5-bis(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-2-oxopropyl]carbamate is CC(C)(C)OC(=O)NCC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[3-[3,5-bis(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-2-oxopropyl]carbamate?
The InChIKey is GTMWUFXMUWJBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O4S2/c1-26(2,3)35-25(34)29-12-19(32)13-37-24-30-22-21(20(14-36-22)15-4-6-16(27)7-5-15)23(33)31(24)18-10-8-17(28)9-11-18/h4-11,14H,12-13H2,1-3H3,(H,29,34).
What are the key properties of tert-butyl N-[3-[3,5-bis(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-2-oxopropyl]carbamate?
tert-butyl N-[3-[3,5-bis(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-2-oxopropyl]carbamate has a molecular weight of 543.62 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3,5-bis(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-2-oxopropyl]carbamate is sourced from PubChem (CID 58691675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).