2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile

C18H21BrN3S+ — CID 4752778

IUPAC2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile
SMILESCCc1sc(-c2c(C#N)c(N)[nH+]c3c2CCCCCC3)cc1Br
InChIInChI=1S/C18H20BrN3S/c1-2-15-13(19)9-16(23-15)17-11-7-5-3-4-6-8-14(11)22-18(21)12(17)10-20/h9H,2-8H2,1H3,(H2,21,22)/p+1
InChIKeyIQKKIGMYCKKASN-UHFFFAOYSA-O
MW391.36 g/mol
LogP4.67
Rot. Bonds2

About 2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile

2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile (PubChem CID 4752778) has the molecular formula C18H21BrN3S+ and a molecular weight of 391.36 g/mol. Its IUPAC name is 2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile
PubChem CID4752778
Molecular FormulaC18H21BrN3S+
Molecular Weight391.36 g/mol
Exact Mass390.06
IUPAC Name2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile
SMILESCCc1sc(-c2c(C#N)c(N)[nH+]c3c2CCCCCC3)cc1Br
InChIInChI=1S/C18H20BrN3S/c1-2-15-13(19)9-16(23-15)17-11-7-5-3-4-6-8-14(11)22-18(21)12(17)10-20/h9H,2-8H2,1H3,(H2,21,22)/p+1
InChIKeyIQKKIGMYCKKASN-UHFFFAOYSA-O
XLogP4.67
TPSA63.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-(4-bromo-5-methylthiophen-2-yl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
CID 4739442
2-amino-4-(4-ethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile
CID 4743639
2-amino-4-(4-methylphenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
CID 7395737
2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium-3-carbonitrile
CID 6920533
2-amino-4-(4-bromo-5-methylthiophen-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 1078801
2-amino-4-(5-ethylthiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 794070
2-amino-4-(3-bromophenyl)-5-ethyl-6-propylpyridin-1-ium-3-carbonitrile
CID 6925430
2-amino-5-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carbonitrile
CID 82028218
(4R)-2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1050519
4-(5-chlorothiophen-2-yl)-2-(diethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 122526085
2-amino-4-(4-bromothiophen-2-yl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3285102
2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 601417

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile (CID 4752778) is 2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile is CCc1sc(-c2c(C#N)c(N)[nH+]c3c2CCCCCC3)cc1Br.
What is the InChIKey of 2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile?
The InChIKey is IQKKIGMYCKKASN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20BrN3S/c1-2-15-13(19)9-16(23-15)17-11-7-5-3-4-6-8-14(11)22-18(21)12(17)10-20/h9H,2-8H2,1H3,(H2,21,22)/p+1.
What are the key properties of 2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile?
2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile has a molecular weight of 391.36 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 4752778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).