2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

C20H20FN3O3S2 — CID 4129876

IUPAC2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)NCC1CCCO1
InChIInChI=1S/C20H20FN3O3S2/c21-15-6-2-1-4-13(15)11-24-19(26)18-16(7-9-28-18)23-20(24)29-12-17(25)22-10-14-5-3-8-27-14/h1-2,4,6-7,9,14H,3,5,8,10-12H2,(H,22,25)
InChIKeyYFRBTIFIQFBQCC-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.03
Rot. Bonds7

About 2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 4129876) has the molecular formula C20H20FN3O3S2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
PubChem CID4129876
Molecular FormulaC20H20FN3O3S2
Molecular Weight433.53 g/mol
Exact Mass433.09
IUPAC Name2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)NCC1CCCO1
InChIInChI=1S/C20H20FN3O3S2/c21-15-6-2-1-4-13(15)11-24-19(26)18-16(7-9-28-18)23-20(24)29-12-17(25)22-10-14-5-3-8-27-14/h1-2,4,6-7,9,14H,3,5,8,10-12H2,(H,22,25)
InChIKeyYFRBTIFIQFBQCC-UHFFFAOYSA-N
XLogP3.03
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3297954
2-{[3-(2-hydroxyethyl)-4-oxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl]thio}-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 3245290
2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 3364135
4-[[4-Oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid
CID 4184351
N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylethyl]acetamide
CID 9106442
2-[(3-Fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 16024234
N-(4-fluorobenzyl)-1-(4-oxo-4H-thieno[3,2-d][1,3]thiazin-2-yl)piperidine-3-carboxamide
CID 16195340
2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 24687890
2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 24979743
2-[(3-Fluorophenyl)methylsulfanyl]-3-(3-methylbutyl)thieno[3,2-d]pyrimidin-4-one
CID 3666948
N-(oxolan-2-ylmethyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 9551444
2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 4780715

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (CID 4129876) is 2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)NCC1CCCO1.
What is the InChIKey of 2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is YFRBTIFIQFBQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S2/c21-15-6-2-1-4-13(15)11-24-19(26)18-16(7-9-28-18)23-20(24)29-12-17(25)22-10-14-5-3-8-27-14/h1-2,4,6-7,9,14H,3,5,8,10-12H2,(H,22,25).
What are the key properties of 2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 433.53 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 4129876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).