ethyl 2-[[2-(3-ethynylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C20H20N2O3S — CID 37274773

IUPACethyl 2-[[2-(3-ethynylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESC#Cc1cccc(NCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)c1
InChIInChI=1S/C20H20N2O3S/c1-3-13-7-5-8-14(11-13)21-12-17(23)22-19-18(20(24)25-4-2)15-9-6-10-16(15)26-19/h1,5,7-8,11,21H,4,6,9-10,12H2,2H3,(H,22,23)
InChIKeyNBWRQQNBNFKFMA-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.45
Rot. Bonds6

About ethyl 2-[[2-(3-ethynylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-(3-ethynylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 37274773) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is ethyl 2-[[2-(3-ethynylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-ethynylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID37274773
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Nameethyl 2-[[2-(3-ethynylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESC#Cc1cccc(NCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)c1
InChIInChI=1S/C20H20N2O3S/c1-3-13-7-5-8-14(11-13)21-12-17(23)22-19-18(20(24)25-4-2)15-9-6-10-16(15)26-19/h1,5,7-8,11,21H,4,6,9-10,12H2,2H3,(H,22,23)
InChIKeyNBWRQQNBNFKFMA-UHFFFAOYSA-N
XLogP3.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-(3-ethynylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7922722
ethyl 2-[[2-(4-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2111528
ethyl 2-[[2-(2-ethoxyanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 9102202
methyl 2-[[2-(3-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9098938
ethyl 2-[[2-(2-acetylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 9103871
ethyl 2-[(3-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1226611
ethyl 2-[[2-(2-chloro-4-fluoroanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2109054
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 2-[(3-methylphenyl)methylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 110827400
ethyl 2-[[2-(2-tert-butylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1042634
ethyl 2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 169448265
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-ethynylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(3-ethynylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 37274773) is ethyl 2-[[2-(3-ethynylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(3-ethynylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(3-ethynylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is C#Cc1cccc(NCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)c1.
What is the InChIKey of ethyl 2-[[2-(3-ethynylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is NBWRQQNBNFKFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-3-13-7-5-8-14(11-13)21-12-17(23)22-19-18(20(24)25-4-2)15-9-6-10-16(15)26-19/h1,5,7-8,11,21H,4,6,9-10,12H2,2H3,(H,22,23).
What are the key properties of ethyl 2-[[2-(3-ethynylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-(3-ethynylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 368.46 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-ethynylanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 37274773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).