3-amino-4-ethyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2-carbonitrile

C16H18N2S2 — CID 63465237

IUPAC3-amino-4-ethyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2-carbonitrile
SMILESCCc1c(-c2cc3c(s2)CCCCC3)sc(C#N)c1N
InChIInChI=1S/C16H18N2S2/c1-2-11-15(18)14(9-17)20-16(11)13-8-10-6-4-3-5-7-12(10)19-13/h8H,2-7,18H2,1H3
InChIKeyYJABNRWSMHBQAB-UHFFFAOYSA-N
MW302.47 g/mol
LogP4.76
Rot. Bonds2

About 3-amino-4-ethyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2-carbonitrile

3-amino-4-ethyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2-carbonitrile (PubChem CID 63465237) has the molecular formula C16H18N2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is 3-amino-4-ethyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-ethyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2-carbonitrile
PubChem CID63465237
Molecular FormulaC16H18N2S2
Molecular Weight302.47 g/mol
Exact Mass302.09
IUPAC Name3-amino-4-ethyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2-carbonitrile
SMILESCCc1c(-c2cc3c(s2)CCCCC3)sc(C#N)c1N
InChIInChI=1S/C16H18N2S2/c1-2-11-15(18)14(9-17)20-16(11)13-8-10-6-4-3-5-7-12(10)19-13/h8H,2-7,18H2,1H3
InChIKeyYJABNRWSMHBQAB-UHFFFAOYSA-N
XLogP4.76
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-5-(3-chlorothiophen-2-yl)-4-ethylthiophene-2-carbonitrile
CID 80642157
5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonitrile
CID 63024024
4-propyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2-oxazol-3-amine
CID 79411454
3-amino-5-(2-chlorofuran-3-yl)-4-ethylthiophene-2-carbonitrile
CID 106689566
3-amino-4-propyl-5-thiophen-2-ylthiophene-2-carbonitrile
CID 79412369
3-amino-5-(4-chlorophenyl)-4-propylthiophene-2-carbonitrile
CID 79412475
4-ethyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-triazole
CID 115394685
2-(1-bromopropyl)-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3,4-oxadiazole
CID 62854381
N-propyl-N-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 112799683
3-amino-4-propyl-5-pyrimidin-2-ylthiophene-2-carbonitrile
CID 114552910
1-[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096145
2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 601417

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-ethyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2-carbonitrile?
The IUPAC name of 3-amino-4-ethyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2-carbonitrile (CID 63465237) is 3-amino-4-ethyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-4-ethyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-4-ethyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2-carbonitrile is CCc1c(-c2cc3c(s2)CCCCC3)sc(C#N)c1N.
What is the InChIKey of 3-amino-4-ethyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2-carbonitrile?
The InChIKey is YJABNRWSMHBQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S2/c1-2-11-15(18)14(9-17)20-16(11)13-8-10-6-4-3-5-7-12(10)19-13/h8H,2-7,18H2,1H3.
What are the key properties of 3-amino-4-ethyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2-carbonitrile?
3-amino-4-ethyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2-carbonitrile has a molecular weight of 302.47 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-ethyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 63465237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).