N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]acetamide

C21H15N5OS2 — CID 660795

IUPACN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]acetamide
SMILESN#Cc1ccc(-c2cccnc2)nc1SCC(=O)Nc1sc2c(c1C#N)CCC2
InChIInChI=1S/C21H15N5OS2/c22-9-13-6-7-17(14-3-2-8-24-11-14)25-20(13)28-12-19(27)26-21-16(10-23)15-4-1-5-18(15)29-21/h2-3,6-8,11H,1,4-5,12H2,(H,26,27)
InChIKeyLWMHBSBGDXNSQU-UHFFFAOYSA-N
MW417.52 g/mol
LogP4.17
Rot. Bonds5

About N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]acetamide

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]acetamide (PubChem CID 660795) has the molecular formula C21H15N5OS2 and a molecular weight of 417.52 g/mol. Its IUPAC name is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]acetamide
PubChem CID660795
Molecular FormulaC21H15N5OS2
Molecular Weight417.52 g/mol
Exact Mass417.07
IUPAC NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]acetamide
SMILESN#Cc1ccc(-c2cccnc2)nc1SCC(=O)Nc1sc2c(c1C#N)CCC2
InChIInChI=1S/C21H15N5OS2/c22-9-13-6-7-17(14-3-2-8-24-11-14)25-20(13)28-12-19(27)26-21-16(10-23)15-4-1-5-18(15)29-21/h2-3,6-8,11H,1,4-5,12H2,(H,26,27)
InChIKeyLWMHBSBGDXNSQU-UHFFFAOYSA-N
XLogP4.17
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]acetamide (CID 660795) is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]acetamide is N#Cc1ccc(-c2cccnc2)nc1SCC(=O)Nc1sc2c(c1C#N)CCC2.
What is the InChIKey of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]acetamide?
The InChIKey is LWMHBSBGDXNSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5OS2/c22-9-13-6-7-17(14-3-2-8-24-11-14)25-20(13)28-12-19(27)26-21-16(10-23)15-4-1-5-18(15)29-21/h2-3,6-8,11H,1,4-5,12H2,(H,26,27).
What are the key properties of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]acetamide?
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]acetamide has a molecular weight of 417.52 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]acetamide is sourced from PubChem (CID 660795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).