5-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl]-1H-pyrrole-3-carbonitrile

C23H22N4O3S — CID 170513012

IUPAC5-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl]-1H-pyrrole-3-carbonitrile
SMILESCOc1ccc(-c2cc3c(s2)CCOC32CCN(C(=O)c3cc(C#N)c[nH]3)CC2)nc1
InChIInChI=1S/C23H22N4O3S/c1-29-16-2-3-18(26-14-16)21-11-17-20(31-21)4-9-30-23(17)5-7-27(8-6-23)22(28)19-10-15(12-24)13-25-19/h2-3,10-11,13-14,25H,4-9H2,1H3
InChIKeyJYWTVSFAOHZAIV-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.72
Rot. Bonds3

About 5-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl]-1H-pyrrole-3-carbonitrile

5-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl]-1H-pyrrole-3-carbonitrile (PubChem CID 170513012) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 5-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl]-1H-pyrrole-3-carbonitrile
PubChem CID170513012
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name5-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl]-1H-pyrrole-3-carbonitrile
SMILESCOc1ccc(-c2cc3c(s2)CCOC32CCN(C(=O)c3cc(C#N)c[nH]3)CC2)nc1
InChIInChI=1S/C23H22N4O3S/c1-29-16-2-3-18(26-14-16)21-11-17-20(31-21)4-9-30-23(17)5-7-27(8-6-23)22(28)19-10-15(12-24)13-25-19/h2-3,10-11,13-14,25H,4-9H2,1H3
InChIKeyJYWTVSFAOHZAIV-UHFFFAOYSA-N
XLogP3.72
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl]-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl]-1H-pyrrole-3-carbonitrile (CID 170513012) is 5-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl]-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl]-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl]-1H-pyrrole-3-carbonitrile is COc1ccc(-c2cc3c(s2)CCOC32CCN(C(=O)c3cc(C#N)c[nH]3)CC2)nc1.
What is the InChIKey of 5-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl]-1H-pyrrole-3-carbonitrile?
The InChIKey is JYWTVSFAOHZAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-29-16-2-3-18(26-14-16)21-11-17-20(31-21)4-9-30-23(17)5-7-27(8-6-23)22(28)19-10-15(12-24)13-25-19/h2-3,10-11,13-14,25H,4-9H2,1H3.
What are the key properties of 5-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl]-1H-pyrrole-3-carbonitrile?
5-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl]-1H-pyrrole-3-carbonitrile has a molecular weight of 434.52 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 170513012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).