N-(2-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C21H18FN3O2S2 — CID 2155184

IUPACN-(2-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C21H18FN3O2S2/c1-13-6-8-14(9-7-13)25-20(27)19-17(10-11-28-19)24-21(25)29-12-18(26)23-16-5-3-2-4-15(16)22/h2-9H,10-12H2,1H3,(H,23,26)
InChIKeyQHXFNRNQJUWWKV-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.06
Rot. Bonds5

About N-(2-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(2-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 2155184) has the molecular formula C21H18FN3O2S2 and a molecular weight of 427.53 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID2155184
Molecular FormulaC21H18FN3O2S2
Molecular Weight427.53 g/mol
Exact Mass427.08
IUPAC NameN-(2-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C21H18FN3O2S2/c1-13-6-8-14(9-7-13)25-20(27)19-17(10-11-28-19)24-21(25)29-12-18(26)23-16-5-3-2-4-15(16)22/h2-9H,10-12H2,1H3,(H,23,26)
InChIKeyQHXFNRNQJUWWKV-UHFFFAOYSA-N
XLogP4.06
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-phenylphenyl)acetamide
CID 71600975
3-(4-Methylphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2052838
2-[(5-benzyl-4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135419136
2-[(5-cyano-6-oxo-4-phenyl-1,6-dihydro-2-pyrimidinyl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135401397
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 1521459
(2Z,5Z)-5-benzylidene-3-(4-methylphenyl)-2-[(4-methylphenyl)imino]-1,3-thiazolidin-4-one
CID 1592196
5-[4-(Dimethylamino)benzylidene]-2-[(4-methylphenyl)imino]-1,3-thiazolidin-4-one
CID 135403926
5-[[4-(Dimethylamino)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135498174
ProMMP-9 inhibitor-3c
CID 137310420
2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 753421
N-(4-methylphenyl)-2-[(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)thio]acetamide
CID 135408881
2-[(4-fluorobenzyl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 733610

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 2155184) is N-(2-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nc3c(c2=O)SCC3)cc1.
What is the InChIKey of N-(2-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is QHXFNRNQJUWWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S2/c1-13-6-8-14(9-7-13)25-20(27)19-17(10-11-28-19)24-21(25)29-12-18(26)23-16-5-3-2-4-15(16)22/h2-9H,10-12H2,1H3,(H,23,26).
What are the key properties of N-(2-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(2-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 427.53 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2155184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).