2-[[5-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide

C19H20ClN7OS2 — CID 4773057

IUPAC2-[[5-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
SMILESCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1-c1nn(C)c(C)c1Cl
InChIInChI=1S/C19H20ClN7OS2/c1-4-27-17(16-15(20)10(2)26(3)25-16)23-24-19(27)29-9-14(28)22-18-12(8-21)11-6-5-7-13(11)30-18/h4-7,9H2,1-3H3,(H,22,28)
InChIKeyATJHNALZRFFLHH-UHFFFAOYSA-N
MW462.00 g/mol
LogP3.81
Rot. Bonds6

About 2-[[5-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide

2-[[5-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide (PubChem CID 4773057) has the molecular formula C19H20ClN7OS2 and a molecular weight of 462.00 g/mol. Its IUPAC name is 2-[[5-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
PubChem CID4773057
Molecular FormulaC19H20ClN7OS2
Molecular Weight462.00 g/mol
Exact Mass461.09
IUPAC Name2-[[5-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
SMILESCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1-c1nn(C)c(C)c1Cl
InChIInChI=1S/C19H20ClN7OS2/c1-4-27-17(16-15(20)10(2)26(3)25-16)23-24-19(27)29-9-14(28)22-18-12(8-21)11-6-5-7-13(11)30-18/h4-7,9H2,1-3H3,(H,22,28)
InChIKeyATJHNALZRFFLHH-UHFFFAOYSA-N
XLogP3.81
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.00
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[5-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide with MolForge

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Related Compounds

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9268133
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 24518575
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729829
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-(4,5-dimethylthiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720879
2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide
CID 17305602
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730590
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 41167911
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725671
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17307564
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-ethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168659
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995313
ethyl 2-[5-[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387459

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide?
The IUPAC name of 2-[[5-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide (CID 4773057) is 2-[[5-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide?
The canonical SMILES for 2-[[5-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide is CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1-c1nn(C)c(C)c1Cl.
What is the InChIKey of 2-[[5-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide?
The InChIKey is ATJHNALZRFFLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7OS2/c1-4-27-17(16-15(20)10(2)26(3)25-16)23-24-19(27)29-9-14(28)22-18-12(8-21)11-6-5-7-13(11)30-18/h4-7,9H2,1-3H3,(H,22,28).
What are the key properties of 2-[[5-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide?
2-[[5-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide has a molecular weight of 462.00 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide is sourced from PubChem (CID 4773057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).