3-ethyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine

C19H20N2S — CID 946216

IUPAC3-ethyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine
SMILESCCc1c(-c2ccccc2)nc2sc3c(c2c1N)CCCC3
InChIInChI=1S/C19H20N2S/c1-2-13-17(20)16-14-10-6-7-11-15(14)22-19(16)21-18(13)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H2,20,21)
InChIKeyPEGAJXDFGSTJQX-UHFFFAOYSA-N
MW308.45 g/mol
LogP4.99
Rot. Bonds2

About 3-ethyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine

3-ethyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine (PubChem CID 946216) has the molecular formula C19H20N2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-ethyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound Name3-ethyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine
PubChem CID946216
Molecular FormulaC19H20N2S
Molecular Weight308.45 g/mol
Exact Mass308.13
IUPAC Name3-ethyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine
SMILESCCc1c(-c2ccccc2)nc2sc3c(c2c1N)CCCC3
InChIInChI=1S/C19H20N2S/c1-2-13-17(20)16-14-10-6-7-11-15(14)22-19(16)21-18(13)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H2,20,21)
InChIKeyPEGAJXDFGSTJQX-UHFFFAOYSA-N
XLogP4.99
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine?
The IUPAC name of 3-ethyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine (CID 946216) is 3-ethyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for 3-ethyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine?
The canonical SMILES for 3-ethyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine is CCc1c(-c2ccccc2)nc2sc3c(c2c1N)CCCC3.
What is the InChIKey of 3-ethyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine?
The InChIKey is PEGAJXDFGSTJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2S/c1-2-13-17(20)16-14-10-6-7-11-15(14)22-19(16)21-18(13)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H2,20,21).
What are the key properties of 3-ethyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine?
3-ethyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine has a molecular weight of 308.45 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 946216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).