[3-(6-cyano-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]carbamic acid

C25H21N3O6S — CID 68665025

IUPAC[3-(6-cyano-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]carbamic acid
SMILESCOc1ccc2c(C(=O)N3CCC4(CC3)CC(=O)c3cc(C#N)ccc3O4)c(NC(=O)O)sc2c1
InChIInChI=1S/C25H21N3O6S/c1-33-15-3-4-16-20(11-15)35-22(27-24(31)32)21(16)23(30)28-8-6-25(7-9-28)12-18(29)17-10-14(13-26)2-5-19(17)34-25/h2-5,10-11,27H,6-9,12H2,1H3,(H,31,32)
InChIKeyDORVOVFXTGHNFR-UHFFFAOYSA-N
MW491.53 g/mol
LogP4.51
Rot. Bonds3

About [3-(6-cyano-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]carbamic acid

[3-(6-cyano-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]carbamic acid (PubChem CID 68665025) has the molecular formula C25H21N3O6S and a molecular weight of 491.53 g/mol. Its IUPAC name is [3-(6-cyano-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-(6-cyano-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]carbamic acid
PubChem CID68665025
Molecular FormulaC25H21N3O6S
Molecular Weight491.53 g/mol
Exact Mass491.12
IUPAC Name[3-(6-cyano-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]carbamic acid
SMILESCOc1ccc2c(C(=O)N3CCC4(CC3)CC(=O)c3cc(C#N)ccc3O4)c(NC(=O)O)sc2c1
InChIInChI=1S/C25H21N3O6S/c1-33-15-3-4-16-20(11-15)35-22(27-24(31)32)21(16)23(30)28-8-6-25(7-9-28)12-18(29)17-10-14(13-26)2-5-19(17)34-25/h2-5,10-11,27H,6-9,12H2,1H3,(H,31,32)
InChIKeyDORVOVFXTGHNFR-UHFFFAOYSA-N
XLogP4.51
TPSA128.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(6-cyano-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]carbamic acid?
The IUPAC name of [3-(6-cyano-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]carbamic acid (CID 68665025) is [3-(6-cyano-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]carbamic acid.
What is the SMILES notation for [3-(6-cyano-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]carbamic acid?
The canonical SMILES for [3-(6-cyano-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]carbamic acid is COc1ccc2c(C(=O)N3CCC4(CC3)CC(=O)c3cc(C#N)ccc3O4)c(NC(=O)O)sc2c1.
What is the InChIKey of [3-(6-cyano-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]carbamic acid?
The InChIKey is DORVOVFXTGHNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6S/c1-33-15-3-4-16-20(11-15)35-22(27-24(31)32)21(16)23(30)28-8-6-25(7-9-28)12-18(29)17-10-14(13-26)2-5-19(17)34-25/h2-5,10-11,27H,6-9,12H2,1H3,(H,31,32).
What are the key properties of [3-(6-cyano-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]carbamic acid?
[3-(6-cyano-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]carbamic acid has a molecular weight of 491.53 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-cyano-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-6-methoxy-1-benzothiophen-2-yl]carbamic acid is sourced from PubChem (CID 68665025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).