[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoate

C22H21ClN2O4S — CID 19059644

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoate
SMILESN#Cc1c(NC(=O)CCC(=O)OCC(=O)c2ccc(Cl)cc2)sc2c1CCCCC2
InChIInChI=1S/C22H21ClN2O4S/c23-15-8-6-14(7-9-15)18(26)13-29-21(28)11-10-20(27)25-22-17(12-24)16-4-2-1-3-5-19(16)30-22/h6-9H,1-5,10-11,13H2,(H,25,27)
InChIKeyPDNLKGFNBGDSNS-UHFFFAOYSA-N
MW444.94 g/mol
LogP4.69
Rot. Bonds7

About [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoate

[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoate (PubChem CID 19059644) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoate
PubChem CID19059644
Molecular FormulaC22H21ClN2O4S
Molecular Weight444.94 g/mol
Exact Mass444.09
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoate
SMILESN#Cc1c(NC(=O)CCC(=O)OCC(=O)c2ccc(Cl)cc2)sc2c1CCCCC2
InChIInChI=1S/C22H21ClN2O4S/c23-15-8-6-14(7-9-15)18(26)13-29-21(28)11-10-20(27)25-22-17(12-24)16-4-2-1-3-5-19(16)30-22/h6-9H,1-5,10-11,13H2,(H,25,27)
InChIKeyPDNLKGFNBGDSNS-UHFFFAOYSA-N
XLogP4.69
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 3952964
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478267
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 5131645
2-(4-chloro-2-methylphenoxy)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide
CID 3548413
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 2363966
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 16540375
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 22195796
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)acetate
CID 71896880
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 2434099
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 4148471
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] propanoate
CID 7851205

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoate (CID 19059644) is [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoate is N#Cc1c(NC(=O)CCC(=O)OCC(=O)c2ccc(Cl)cc2)sc2c1CCCCC2.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoate?
The InChIKey is PDNLKGFNBGDSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c23-15-8-6-14(7-9-15)18(26)13-29-21(28)11-10-20(27)25-22-17(12-24)16-4-2-1-3-5-19(16)30-22/h6-9H,1-5,10-11,13H2,(H,25,27).
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoate?
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoate has a molecular weight of 444.94 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 19059644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).