4-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-amine

C17H15ClN2S — CID 19787179

IUPAC4-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-amine
SMILESNc1cnc2sc3c(c2c1-c1ccccc1Cl)CCCC3
InChIInChI=1S/C17H15ClN2S/c18-12-7-3-1-5-10(12)15-13(19)9-20-17-16(15)11-6-2-4-8-14(11)21-17/h1,3,5,7,9H,2,4,6,8,19H2
InChIKeyVXJGIMBZTLJHQD-UHFFFAOYSA-N
MW314.84 g/mol
LogP5.08
Rot. Bonds1

About 4-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-amine

4-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-amine (PubChem CID 19787179) has the molecular formula C17H15ClN2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name4-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-amine
PubChem CID19787179
Molecular FormulaC17H15ClN2S
Molecular Weight314.84 g/mol
Exact Mass314.06
IUPAC Name4-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-amine
SMILESNc1cnc2sc3c(c2c1-c1ccccc1Cl)CCCC3
InChIInChI=1S/C17H15ClN2S/c18-12-7-3-1-5-10(12)15-13(19)9-20-17-16(15)11-6-2-4-8-14(11)21-17/h1,3,5,7,9H,2,4,6,8,19H2
InChIKeyVXJGIMBZTLJHQD-UHFFFAOYSA-N
XLogP5.08
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.84
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-amine?
The IUPAC name of 4-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-amine (CID 19787179) is 4-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-amine.
What is the SMILES notation for 4-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-amine?
The canonical SMILES for 4-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-amine is Nc1cnc2sc3c(c2c1-c1ccccc1Cl)CCCC3.
What is the InChIKey of 4-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-amine?
The InChIKey is VXJGIMBZTLJHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2S/c18-12-7-3-1-5-10(12)15-13(19)9-20-17-16(15)11-6-2-4-8-14(11)21-17/h1,3,5,7,9H,2,4,6,8,19H2.
What are the key properties of 4-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-amine?
4-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-amine has a molecular weight of 314.84 g/mol, XLogP of 5.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-amine is sourced from PubChem (CID 19787179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).