2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide

C17H13FN4O3S2 — CID 6499514

IUPAC2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESN#Cc1c(SCC(=O)NCCc2ccc(F)cc2)sc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C17H13FN4O3S2/c18-10-3-1-9(2-4-10)5-6-20-12(23)8-26-16-11(7-19)13-14(27-16)15(24)22-17(25)21-13/h1-4H,5-6,8H2,(H,20,23)(H2,21,22,24,25)
InChIKeyMIWNSXDSVNXZHK-UHFFFAOYSA-N
MW404.45 g/mol
LogP1.74
Rot. Bonds6

About 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide

2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide (PubChem CID 6499514) has the molecular formula C17H13FN4O3S2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
PubChem CID6499514
Molecular FormulaC17H13FN4O3S2
Molecular Weight404.45 g/mol
Exact Mass404.04
IUPAC Name2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESN#Cc1c(SCC(=O)NCCc2ccc(F)cc2)sc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C17H13FN4O3S2/c18-10-3-1-9(2-4-10)5-6-20-12(23)8-26-16-11(7-19)13-14(27-16)15(24)22-17(25)21-13/h1-4H,5-6,8H2,(H,20,23)(H2,21,22,24,25)
InChIKeyMIWNSXDSVNXZHK-UHFFFAOYSA-N
XLogP1.74
TPSA118.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 54734645
6-[(2,6-dichlorophenyl)methylsulfanyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile
CID 6501925
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 43250430
2,4-dioxo-6-(pyridin-2-ylmethylsulfanyl)-1H-thieno[3,2-d]pyrimidine-7-carbonitrile
CID 6499489
N-[2-(4-fluorophenyl)ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 977302
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 110377358
7-hydroxy-5-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-4H-thieno[3,2-b]pyridine-3-carboxamide
CID 54727685
2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 16605376
N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide
CID 54691677
2-amino-5-cyano-6-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 31752648
3-(4-fluorophenyl)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid
CID 4798076
N-[2-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4819245

Frequently Asked Questions

What is the IUPAC name of 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide (CID 6499514) is 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide is N#Cc1c(SCC(=O)NCCc2ccc(F)cc2)sc2c(=O)[nH]c(=O)[nH]c12.
What is the InChIKey of 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is MIWNSXDSVNXZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O3S2/c18-10-3-1-9(2-4-10)5-6-20-12(23)8-26-16-11(7-19)13-14(27-16)15(24)22-17(25)21-13/h1-4H,5-6,8H2,(H,20,23)(H2,21,22,24,25).
What are the key properties of 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 404.45 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 6499514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).