N-[(4-fluorophenyl)methyl]-N-methyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

C22H18FN3OS2 — CID 16541521

IUPACN-[(4-fluorophenyl)methyl]-N-methyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCN(Cc1ccc(F)cc1)C(=O)CSc1ncnc2sc(-c3ccccc3)cc12
InChIInChI=1S/C22H18FN3OS2/c1-26(12-15-7-9-17(23)10-8-15)20(27)13-28-21-18-11-19(16-5-3-2-4-6-16)29-22(18)25-14-24-21/h2-11,14H,12-13H2,1H3
InChIKeyMFMWBYVXHCFQLF-UHFFFAOYSA-N
MW423.54 g/mol
LogP5.25
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-N-methyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

N-[(4-fluorophenyl)methyl]-N-methyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 16541521) has the molecular formula C22H18FN3OS2 and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-methyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-methyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID16541521
Molecular FormulaC22H18FN3OS2
Molecular Weight423.54 g/mol
Exact Mass423.09
IUPAC NameN-[(4-fluorophenyl)methyl]-N-methyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCN(Cc1ccc(F)cc1)C(=O)CSc1ncnc2sc(-c3ccccc3)cc12
InChIInChI=1S/C22H18FN3OS2/c1-26(12-15-7-9-17(23)10-8-15)20(27)13-28-21-18-11-19(16-5-3-2-4-6-16)29-22(18)25-14-24-21/h2-11,14H,12-13H2,1H3
InChIKeyMFMWBYVXHCFQLF-UHFFFAOYSA-N
XLogP5.25
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Benzyl-1-(thieno(2,3-d)pyrimidin-4-yl)piperidine
CID 2100018
Ttp 22
CID 1536915
Thienopyrimidine deriv. 88
CID 6540021
Thienopyrimidine deriv. 91
CID 6540024
Methyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 856427
N,N-diethyl-N'-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine
CID 1608673
4-[(4-Fluorobenzyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 731474
2-({5-Phenylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetic acid
CID 724891
2-((6-Phenylthieno(2,3-d)pyrimidin-4-yl)sulfanyl)acetic acid
CID 725214
4-Benzylsulfanylthieno[2,3-d]pyrimidine
CID 710987
2-((5-(4-Methylphenyl)thieno(2,3-d)pyrimidin-4-yl)thio)acetic acid
CID 744736
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 859560

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (CID 16541521) is N-[(4-fluorophenyl)methyl]-N-methyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-methyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-methyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is CN(Cc1ccc(F)cc1)C(=O)CSc1ncnc2sc(-c3ccccc3)cc12.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-methyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is MFMWBYVXHCFQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3OS2/c1-26(12-15-7-9-17(23)10-8-15)20(27)13-28-21-18-11-19(16-5-3-2-4-6-16)29-22(18)25-14-24-21/h2-11,14H,12-13H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-methyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
N-[(4-fluorophenyl)methyl]-N-methyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 423.54 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-methyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 16541521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).