2-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide

C22H20N6OS2 — CID 19057978

IUPAC2-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
SMILESN#Cc1c(NC(=O)CSc2nc(N)c(C#N)c(C3CC3)c2C#N)sc2c1CCCCC2
InChIInChI=1S/C22H20N6OS2/c23-8-14-13-4-2-1-3-5-17(13)31-22(14)27-18(29)11-30-21-16(10-25)19(12-6-7-12)15(9-24)20(26)28-21/h12H,1-7,11H2,(H2,26,28)(H,27,29)
InChIKeyXWDCBTWUPKQOKA-UHFFFAOYSA-N
MW448.58 g/mol
LogP4.22
Rot. Bonds5

About 2-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide

2-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide (PubChem CID 19057978) has the molecular formula C22H20N6OS2 and a molecular weight of 448.58 g/mol. Its IUPAC name is 2-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
PubChem CID19057978
Molecular FormulaC22H20N6OS2
Molecular Weight448.58 g/mol
Exact Mass448.11
IUPAC Name2-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
SMILESN#Cc1c(NC(=O)CSc2nc(N)c(C#N)c(C3CC3)c2C#N)sc2c1CCCCC2
InChIInChI=1S/C22H20N6OS2/c23-8-14-13-4-2-1-3-5-17(13)31-22(14)27-18(29)11-30-21-16(10-25)19(12-6-7-12)15(9-24)20(26)28-21/h12H,1-7,11H2,(H2,26,28)(H,27,29)
InChIKeyXWDCBTWUPKQOKA-UHFFFAOYSA-N
XLogP4.22
TPSA139.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide with MolForge

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Related Compounds

2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 3394436
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27629140
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]acetamide
CID 1005151
2-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 19057971
2-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
CID 19057984
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 8632987
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 46666704
2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 1005159
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-phenylsulfanylacetamide
CID 2970530
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 3462325
methyl 2-[3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23833228
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-quinazolin-4-ylsulfanylacetamide
CID 2362330

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide?
The IUPAC name of 2-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide (CID 19057978) is 2-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide.
What is the SMILES notation for 2-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide?
The canonical SMILES for 2-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide is N#Cc1c(NC(=O)CSc2nc(N)c(C#N)c(C3CC3)c2C#N)sc2c1CCCCC2.
What is the InChIKey of 2-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide?
The InChIKey is XWDCBTWUPKQOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS2/c23-8-14-13-4-2-1-3-5-17(13)31-22(14)27-18(29)11-30-21-16(10-25)19(12-6-7-12)15(9-24)20(26)28-21/h12H,1-7,11H2,(H2,26,28)(H,27,29).
What are the key properties of 2-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide?
2-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide has a molecular weight of 448.58 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide is sourced from PubChem (CID 19057978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).