4-(5-chlorothiophen-2-yl)-2-(diethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

C19H22ClN3S — CID 122526085

IUPAC4-(5-chlorothiophen-2-yl)-2-(diethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESCCN(CC)c1nc2c(c(-c3ccc(Cl)s3)c1C#N)CCCCC2
InChIInChI=1S/C19H22ClN3S/c1-3-23(4-2)19-14(12-21)18(16-10-11-17(20)24-16)13-8-6-5-7-9-15(13)22-19/h10-11H,3-9H2,1-2H3
InChIKeyRPSCHTNYMCRLFN-UHFFFAOYSA-N
MW359.93 g/mol
LogP5.45
Rot. Bonds4

About 4-(5-chlorothiophen-2-yl)-2-(diethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

4-(5-chlorothiophen-2-yl)-2-(diethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 122526085) has the molecular formula C19H22ClN3S and a molecular weight of 359.93 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-2-(diethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-2-(diethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
PubChem CID122526085
Molecular FormulaC19H22ClN3S
Molecular Weight359.93 g/mol
Exact Mass359.12
IUPAC Name4-(5-chlorothiophen-2-yl)-2-(diethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESCCN(CC)c1nc2c(c(-c3ccc(Cl)s3)c1C#N)CCCCC2
InChIInChI=1S/C19H22ClN3S/c1-3-23(4-2)19-14(12-21)18(16-10-11-17(20)24-16)13-8-6-5-7-9-15(13)22-19/h10-11H,3-9H2,1-2H3
InChIKeyRPSCHTNYMCRLFN-UHFFFAOYSA-N
XLogP5.45
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.93
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-2-(diethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-2-(diethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (CID 122526085) is 4-(5-chlorothiophen-2-yl)-2-(diethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-2-(diethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-2-(diethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is CCN(CC)c1nc2c(c(-c3ccc(Cl)s3)c1C#N)CCCCC2.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-2-(diethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The InChIKey is RPSCHTNYMCRLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3S/c1-3-23(4-2)19-14(12-21)18(16-10-11-17(20)24-16)13-8-6-5-7-9-15(13)22-19/h10-11H,3-9H2,1-2H3.
What are the key properties of 4-(5-chlorothiophen-2-yl)-2-(diethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
4-(5-chlorothiophen-2-yl)-2-(diethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 359.93 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-2-(diethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 122526085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).