N-butyl-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide

C19H20FN3O2S2 — CID 46922074

IUPACN-butyl-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCCCCNC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1F
InChIInChI=1S/C19H20FN3O2S2/c1-2-3-9-21-16(24)12-27-19-22-15-8-10-26-17(15)18(25)23(19)11-13-6-4-5-7-14(13)20/h4-8,10H,2-3,9,11-12H2,1H3,(H,21,24)
InChIKeyYSFGQWIYFVFIJM-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.65
Rot. Bonds8

About N-butyl-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide

N-butyl-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 46922074) has the molecular formula C19H20FN3O2S2 and a molecular weight of 405.52 g/mol. Its IUPAC name is N-butyl-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-butyl-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID46922074
Molecular FormulaC19H20FN3O2S2
Molecular Weight405.52 g/mol
Exact Mass405.10
IUPAC NameN-butyl-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCCCCNC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1F
InChIInChI=1S/C19H20FN3O2S2/c1-2-3-9-21-16(24)12-27-19-22-15-8-10-26-17(15)18(25)23(19)11-13-6-4-5-7-14(13)20/h4-8,10H,2-3,9,11-12H2,1H3,(H,21,24)
InChIKeyYSFGQWIYFVFIJM-UHFFFAOYSA-N
XLogP3.65
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 46922124
2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 71825285
N-butyl-2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921378
N-[(4-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922115
N-butyl-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921917
N-(3-chloro-4-methylphenyl)-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 4129870
2-[(2-fluorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
CID 53331656
N-butyl-2-[3-(2-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926147
2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 53331705
N-(4-butylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921778
N-butyl-2-[4-oxo-3-(thiophen-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 4613009
N-(3-fluoro-4-methoxyphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921783

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-butyl-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (CID 46922074) is N-butyl-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-butyl-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-butyl-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is CCCCNC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1F.
What is the InChIKey of N-butyl-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is YSFGQWIYFVFIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2S2/c1-2-3-9-21-16(24)12-27-19-22-15-8-10-26-17(15)18(25)23(19)11-13-6-4-5-7-14(13)20/h4-8,10H,2-3,9,11-12H2,1H3,(H,21,24).
What are the key properties of N-butyl-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
N-butyl-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 405.52 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46922074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).