N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide

C19H17N3O2S3 — CID 4069316

IUPACN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESCCOc1ccc2nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)sc2c1
InChIInChI=1S/C19H17N3O2S3/c1-2-24-11-6-7-14-16(8-11)27-19(21-14)25-10-17(23)22-18-13(9-20)12-4-3-5-15(12)26-18/h6-8H,2-5,10H2,1H3,(H,22,23)
InChIKeyYOPVFFLLNGKEPV-UHFFFAOYSA-N
MW415.57 g/mol
LogP4.85
Rot. Bonds6

About N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide (PubChem CID 4069316) has the molecular formula C19H17N3O2S3 and a molecular weight of 415.57 g/mol. Its IUPAC name is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
PubChem CID4069316
Molecular FormulaC19H17N3O2S3
Molecular Weight415.57 g/mol
Exact Mass415.05
IUPAC NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESCCOc1ccc2nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)sc2c1
InChIInChI=1S/C19H17N3O2S3/c1-2-24-11-6-7-14-16(8-11)27-19(21-14)25-10-17(23)22-18-13(9-20)12-4-3-5-15(12)26-18/h6-8H,2-5,10H2,1H3,(H,22,23)
InChIKeyYOPVFFLLNGKEPV-UHFFFAOYSA-N
XLogP4.85
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-cyano-4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]phenyl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 17324739
N-(4-chlorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 3657089
methyl (6S)-6-tert-butyl-2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40631664
4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 1321404
ethyl 2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2142928
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 7027711
N-(3,5-dimethoxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23847341
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7820419
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 17372679
2-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 5159022
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2417617
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 1164426

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide (CID 4069316) is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide is CCOc1ccc2nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)sc2c1.
What is the InChIKey of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The InChIKey is YOPVFFLLNGKEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S3/c1-2-24-11-6-7-14-16(8-11)27-19(21-14)25-10-17(23)22-18-13(9-20)12-4-3-5-15(12)26-18/h6-8H,2-5,10H2,1H3,(H,22,23).
What are the key properties of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide has a molecular weight of 415.57 g/mol, XLogP of 4.85, 6 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-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4069316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).