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

C15H8F2N4O3S2 — CID 6499519

IUPAC2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide
SMILESN#Cc1c(SCC(=O)Nc2ccc(F)c(F)c2)sc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C15H8F2N4O3S2/c16-8-2-1-6(3-9(8)17)19-10(22)5-25-14-7(4-18)11-12(26-14)13(23)21-15(24)20-11/h1-3H,5H2,(H,19,22)(H2,20,21,23,24)
InChIKeyLYLVDGJBSKFNGF-UHFFFAOYSA-N
MW394.38 g/mol
LogP2.16
Rot. Bonds4

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

2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide (PubChem CID 6499519) has the molecular formula C15H8F2N4O3S2 and a molecular weight of 394.38 g/mol. Its IUPAC name is 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide
PubChem CID6499519
Molecular FormulaC15H8F2N4O3S2
Molecular Weight394.38 g/mol
Exact Mass394.00
IUPAC Name2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide
SMILESN#Cc1c(SCC(=O)Nc2ccc(F)c(F)c2)sc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C15H8F2N4O3S2/c16-8-2-1-6(3-9(8)17)19-10(22)5-25-14-7(4-18)11-12(26-14)13(23)21-15(24)20-11/h1-3H,5H2,(H,19,22)(H2,20,21,23,24)
InChIKeyLYLVDGJBSKFNGF-UHFFFAOYSA-N
XLogP2.16
TPSA118.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 6499526
2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 6499544
2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 6499524
2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 6499514
2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7444483
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 54691638
N-(4-tert-butylphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide
CID 54691635
N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 6499511
2-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
CID 54728841
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 54691664
6-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile
CID 6499501
6-[(2,6-dichlorophenyl)methylsulfanyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-7-carbonitrile
CID 6501925

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-(3,4-difluorophenyl)acetamide?
The IUPAC name of 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide (CID 6499519) is 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide is N#Cc1c(SCC(=O)Nc2ccc(F)c(F)c2)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-(3,4-difluorophenyl)acetamide?
The InChIKey is LYLVDGJBSKFNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F2N4O3S2/c16-8-2-1-6(3-9(8)17)19-10(22)5-25-14-7(4-18)11-12(26-14)13(23)21-15(24)20-11/h1-3H,5H2,(H,19,22)(H2,20,21,23,24).
What are the key properties of 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide?
2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide has a molecular weight of 394.38 g/mol, XLogP of 2.16, 4 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-(3,4-difluorophenyl)acetamide is sourced from PubChem (CID 6499519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).