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

C17H14N4O5S2 — CID 6499544

IUPAC2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2sc3c(=O)[nH]c(=O)[nH]c3c2C#N)cc1OC
InChIInChI=1S/C17H14N4O5S2/c1-25-10-4-3-8(5-11(10)26-2)19-12(22)7-27-16-9(6-18)13-14(28-16)15(23)21-17(24)20-13/h3-5H,7H2,1-2H3,(H,19,22)(H2,20,21,23,24)
InChIKeyDKJFMGADYPIFIX-UHFFFAOYSA-N
MW418.46 g/mol
LogP1.90
Rot. Bonds6

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

2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 6499544) has the molecular formula C17H14N4O5S2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID6499544
Molecular FormulaC17H14N4O5S2
Molecular Weight418.46 g/mol
Exact Mass418.04
IUPAC Name2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2sc3c(=O)[nH]c(=O)[nH]c3c2C#N)cc1OC
InChIInChI=1S/C17H14N4O5S2/c1-25-10-4-3-8(5-11(10)26-2)19-12(22)7-27-16-9(6-18)13-14(28-16)15(23)21-17(24)20-13/h3-5H,7H2,1-2H3,(H,19,22)(H2,20,21,23,24)
InChIKeyDKJFMGADYPIFIX-UHFFFAOYSA-N
XLogP1.90
TPSA137.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (CID 6499544) is 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)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-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2sc3c(=O)[nH]c(=O)[nH]c3c2C#N)cc1OC.
What is the InChIKey of 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is DKJFMGADYPIFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5S2/c1-25-10-4-3-8(5-11(10)26-2)19-12(22)7-27-16-9(6-18)13-14(28-16)15(23)21-17(24)20-13/h3-5H,7H2,1-2H3,(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-dimethoxyphenyl)acetamide?
2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 418.46 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-dimethoxyphenyl)acetamide is sourced from PubChem (CID 6499544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).