[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate

C20H21N5O4S3 — CID 41146493

IUPAC[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1cccs1
InChIInChI=1S/C20H21N5O4S3/c1-2-25-18(13-7-4-8-30-13)23-24-20(25)31-10-15(27)29-9-14(26)22-19-16(17(21)28)11-5-3-6-12(11)32-19/h4,7-8H,2-3,5-6,9-10H2,1H3,(H2,21,28)(H,22,26)
InChIKeyAKENMJZBBXJTSS-UHFFFAOYSA-N
MW491.62 g/mol
LogP2.95
Rot. Bonds9

About [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 41146493) has the molecular formula C20H21N5O4S3 and a molecular weight of 491.62 g/mol. Its IUPAC name is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID41146493
Molecular FormulaC20H21N5O4S3
Molecular Weight491.62 g/mol
Exact Mass491.08
IUPAC Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1cccs1
InChIInChI=1S/C20H21N5O4S3/c1-2-25-18(13-7-4-8-30-13)23-24-20(25)31-10-15(27)29-9-14(26)22-19-16(17(21)28)11-5-3-6-12(11)32-19/h4,7-8H,2-3,5-6,9-10H2,1H3,(H2,21,28)(H,22,26)
InChIKeyAKENMJZBBXJTSS-UHFFFAOYSA-N
XLogP2.95
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate with MolForge

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Launch Full Analysis

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-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41146550
ethyl 2-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19725474
methyl 2-[[2-[(4-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19725672
[2-oxo-2-(propylamino)ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 42154097
methyl 2-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19725419
methyl 3-[[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 55468789
[2-(2-acetylanilino)-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41146568
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41094019
2-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3181036
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41052969
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 42975209

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 41146493) is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCn1c(SCC(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1cccs1.
What is the InChIKey of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is AKENMJZBBXJTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S3/c1-2-25-18(13-7-4-8-30-13)23-24-20(25)31-10-15(27)29-9-14(26)22-19-16(17(21)28)11-5-3-6-12(11)32-19/h4,7-8H,2-3,5-6,9-10H2,1H3,(H2,21,28)(H,22,26).
What are the key properties of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 491.62 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 41146493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).