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

C22H18FN3O2S2 — CID 46921416

IUPAC2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H18FN3O2S2/c1-25(17-5-3-2-4-6-17)19(27)14-30-22-24-18-11-12-29-20(18)21(28)26(22)13-15-7-9-16(23)10-8-15/h2-12H,13-14H2,1H3
InChIKeyVLMIUNVLFAONGP-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.40
Rot. Bonds6

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

2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-phenylacetamide (PubChem CID 46921416) has the molecular formula C22H18FN3O2S2 and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
PubChem CID46921416
Molecular FormulaC22H18FN3O2S2
Molecular Weight439.54 g/mol
Exact Mass439.08
IUPAC Name2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H18FN3O2S2/c1-25(17-5-3-2-4-6-17)19(27)14-30-22-24-18-11-12-29-20(18)21(28)26(22)13-15-7-9-16(23)10-8-15/h2-12H,13-14H2,1H3
InChIKeyVLMIUNVLFAONGP-UHFFFAOYSA-N
XLogP4.40
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3,5-difluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)-N-methylacetamide
CID 71825235
3-[(4-fluorophenyl)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 46921442
N-butyl-2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921378
methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 46921397
2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 46921424
N-(cyanomethyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 30803808
N-benzyl-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2531105
2-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
CID 3566812
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2086713
3-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 5095802
2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide
CID 46923880
N-ethyl-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 46860836

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-phenylacetamide (CID 46921416) is 2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-phenylacetamide is CN(C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-phenylacetamide?
The InChIKey is VLMIUNVLFAONGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S2/c1-25(17-5-3-2-4-6-17)19(27)14-30-22-24-18-11-12-29-20(18)21(28)26(22)13-15-7-9-16(23)10-8-15/h2-12H,13-14H2,1H3.
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-phenylacetamide?
2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-phenylacetamide has a molecular weight of 439.54 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-phenylacetamide is sourced from PubChem (CID 46921416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).