[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate

C31H27N3O3S — CID 23742511

IUPAC[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESN#Cc1c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C31H27N3O3S/c32-17-24-21-15-14-20(19-8-2-1-3-9-19)16-27(21)38-30(24)34-28(35)18-37-31(36)29-22-10-4-6-12-25(22)33-26-13-7-5-11-23(26)29/h1-4,6,8-10,12,20H,5,7,11,13-16,18H2,(H,34,35)
InChIKeyGPDGWAXGHWXLOU-UHFFFAOYSA-N
MW521.64 g/mol
LogP6.11
Rot. Bonds5

About [2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate

[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 23742511) has the molecular formula C31H27N3O3S and a molecular weight of 521.64 g/mol. Its IUPAC name is [2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID23742511
Molecular FormulaC31H27N3O3S
Molecular Weight521.64 g/mol
Exact Mass521.18
IUPAC Name[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESN#Cc1c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)sc2c1CCC(c1ccccc1)C2
InChIInChI=1S/C31H27N3O3S/c32-17-24-21-15-14-20(19-8-2-1-3-9-19)16-27(21)38-30(24)34-28(35)18-37-31(36)29-22-10-4-6-12-25(22)33-26-13-7-5-11-23(26)29/h1-4,6,8-10,12,20H,5,7,11,13-16,18H2,(H,34,35)
InChIKeyGPDGWAXGHWXLOU-UHFFFAOYSA-N
XLogP6.11
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23885724
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 8907885
[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 16533547
2-chloro-N-[(6R)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 95970180
[2-(2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2417801
[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23791179
[2-(3-cyanoanilino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 4691498
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 4803191
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 2495934
[2-(4-chloroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335128
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 7628098
N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 23917119

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate (CID 23742511) is [2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate is N#Cc1c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)sc2c1CCC(c1ccccc1)C2.
What is the InChIKey of [2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is GPDGWAXGHWXLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3S/c32-17-24-21-15-14-20(19-8-2-1-3-9-19)16-27(21)38-30(24)34-28(35)18-37-31(36)29-22-10-4-6-12-25(22)33-26-13-7-5-11-23(26)29/h1-4,6,8-10,12,20H,5,7,11,13-16,18H2,(H,34,35).
What are the key properties of [2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 521.64 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 23742511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).