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

C15H9ClN4O3S2 — CID 6499526

IUPACN-(4-chlorophenyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESN#Cc1c(SCC(=O)Nc2ccc(Cl)cc2)sc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C15H9ClN4O3S2/c16-7-1-3-8(4-2-7)18-10(21)6-24-14-9(5-17)11-12(25-14)13(22)20-15(23)19-11/h1-4H,6H2,(H,18,21)(H2,19,20,22,23)
InChIKeyIKMFBAJQWRIFLR-UHFFFAOYSA-N
MW392.85 g/mol
LogP2.53
Rot. Bonds4

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

N-(4-chlorophenyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide (PubChem CID 6499526) has the molecular formula C15H9ClN4O3S2 and a molecular weight of 392.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide
PubChem CID6499526
Molecular FormulaC15H9ClN4O3S2
Molecular Weight392.85 g/mol
Exact Mass391.98
IUPAC NameN-(4-chlorophenyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESN#Cc1c(SCC(=O)Nc2ccc(Cl)cc2)sc2c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C15H9ClN4O3S2/c16-7-1-3-8(4-2-7)18-10(21)6-24-14-9(5-17)11-12(25-14)13(22)20-15(23)19-11/h1-4H,6H2,(H,18,21)(H2,19,20,22,23)
InChIKeyIKMFBAJQWRIFLR-UHFFFAOYSA-N
XLogP2.53
TPSA118.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide (CID 6499526) is N-(4-chlorophenyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide is N#Cc1c(SCC(=O)Nc2ccc(Cl)cc2)sc2c(=O)[nH]c(=O)[nH]c12.
What is the InChIKey of N-(4-chlorophenyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide?
The InChIKey is IKMFBAJQWRIFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4O3S2/c16-7-1-3-8(4-2-7)18-10(21)6-24-14-9(5-17)11-12(25-14)13(22)20-15(23)19-11/h1-4H,6H2,(H,18,21)(H2,19,20,22,23).
What are the key properties of N-(4-chlorophenyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide has a molecular weight of 392.85 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 6499526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).