2-amino-4-thiophen-2-yl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile

C16H17N3S — CID 678703

IUPAC2-amino-4-thiophen-2-yl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1cccs1)CCCCCC2
InChIInChI=1S/C16H17N3S/c17-10-12-15(14-8-5-9-20-14)11-6-3-1-2-4-7-13(11)19-16(12)18/h5,8-9H,1-4,6-7H2,(H2,18,19)
InChIKeyLOSJPYMOVONESZ-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.92
Rot. Bonds1

About 2-amino-4-thiophen-2-yl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile

2-amino-4-thiophen-2-yl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile (PubChem CID 678703) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-amino-4-thiophen-2-yl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-thiophen-2-yl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
PubChem CID678703
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name2-amino-4-thiophen-2-yl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1cccs1)CCCCCC2
InChIInChI=1S/C16H17N3S/c17-10-12-15(14-8-5-9-20-14)11-6-3-1-2-4-7-13(11)19-16(12)18/h5,8-9H,1-4,6-7H2,(H2,18,19)
InChIKeyLOSJPYMOVONESZ-UHFFFAOYSA-N
XLogP3.92
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-thiophen-2-yl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-thiophen-2-yl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile (CID 678703) is 2-amino-4-thiophen-2-yl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-thiophen-2-yl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-thiophen-2-yl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile is N#Cc1c(N)nc2c(c1-c1cccs1)CCCCCC2.
What is the InChIKey of 2-amino-4-thiophen-2-yl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
The InChIKey is LOSJPYMOVONESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c17-10-12-15(14-8-5-9-20-14)11-6-3-1-2-4-7-13(11)19-16(12)18/h5,8-9H,1-4,6-7H2,(H2,18,19).
What are the key properties of 2-amino-4-thiophen-2-yl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile?
2-amino-4-thiophen-2-yl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile has a molecular weight of 283.40 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-thiophen-2-yl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 678703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).