1'-(2-amino-1-benzothiophene-3-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-5-carbonitrile

C23H19N3O3S — CID 59312070

IUPAC1'-(2-amino-1-benzothiophene-3-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-5-carbonitrile
SMILESN#Cc1cccc2c1C(=O)CC1(CCN(C(=O)c3c(N)sc4ccccc34)CC1)O2
InChIInChI=1S/C23H19N3O3S/c24-13-14-4-3-6-17-19(14)16(27)12-23(29-17)8-10-26(11-9-23)22(28)20-15-5-1-2-7-18(15)30-21(20)25/h1-7H,8-12,25H2
InChIKeyLGAQICDJGVRJOI-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.00
Rot. Bonds1

About 1'-(2-amino-1-benzothiophene-3-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-5-carbonitrile

1'-(2-amino-1-benzothiophene-3-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-5-carbonitrile (PubChem CID 59312070) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 1'-(2-amino-1-benzothiophene-3-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-5-carbonitrile.

Molecular Properties

Compound Name1'-(2-amino-1-benzothiophene-3-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-5-carbonitrile
PubChem CID59312070
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name1'-(2-amino-1-benzothiophene-3-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-5-carbonitrile
SMILESN#Cc1cccc2c1C(=O)CC1(CCN(C(=O)c3c(N)sc4ccccc34)CC1)O2
InChIInChI=1S/C23H19N3O3S/c24-13-14-4-3-6-17-19(14)16(27)12-23(29-17)8-10-26(11-9-23)22(28)20-15-5-1-2-7-18(15)30-21(20)25/h1-7H,8-12,25H2
InChIKeyLGAQICDJGVRJOI-UHFFFAOYSA-N
XLogP4.00
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-(2-amino-1-benzothiophene-3-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-5-carbonitrile?
The IUPAC name of 1'-(2-amino-1-benzothiophene-3-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-5-carbonitrile (CID 59312070) is 1'-(2-amino-1-benzothiophene-3-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-5-carbonitrile.
What is the SMILES notation for 1'-(2-amino-1-benzothiophene-3-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-5-carbonitrile?
The canonical SMILES for 1'-(2-amino-1-benzothiophene-3-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-5-carbonitrile is N#Cc1cccc2c1C(=O)CC1(CCN(C(=O)c3c(N)sc4ccccc34)CC1)O2.
What is the InChIKey of 1'-(2-amino-1-benzothiophene-3-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-5-carbonitrile?
The InChIKey is LGAQICDJGVRJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c24-13-14-4-3-6-17-19(14)16(27)12-23(29-17)8-10-26(11-9-23)22(28)20-15-5-1-2-7-18(15)30-21(20)25/h1-7H,8-12,25H2.
What are the key properties of 1'-(2-amino-1-benzothiophene-3-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-5-carbonitrile?
1'-(2-amino-1-benzothiophene-3-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-5-carbonitrile has a molecular weight of 417.49 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-amino-1-benzothiophene-3-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-5-carbonitrile is sourced from PubChem (CID 59312070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).