7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-4-thiol

C18H19N3S — CID 68704866

IUPAC7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-4-thiol
SMILESCc1[nH]c2c(N3CCc4ccccc4C3)ncc(S)c2c1C
InChIInChI=1S/C18H19N3S/c1-11-12(2)20-17-16(11)15(22)9-19-18(17)21-8-7-13-5-3-4-6-14(13)10-21/h3-6,9,20,22H,7-8,10H2,1-2H3
InChIKeyANSNTPNGJSPKIF-UHFFFAOYSA-N
MW309.44 g/mol
LogP4.03
Rot. Bonds1

About 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-4-thiol

7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-4-thiol (PubChem CID 68704866) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-4-thiol.

Molecular Properties

Compound Name7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-4-thiol
PubChem CID68704866
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-4-thiol
SMILESCc1[nH]c2c(N3CCc4ccccc4C3)ncc(S)c2c1C
InChIInChI=1S/C18H19N3S/c1-11-12(2)20-17-16(11)15(22)9-19-18(17)21-8-7-13-5-3-4-6-14(13)10-21/h3-6,9,20,22H,7-8,10H2,1-2H3
InChIKeyANSNTPNGJSPKIF-UHFFFAOYSA-N
XLogP4.03
TPSA31.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-4-thiol?
The IUPAC name of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-4-thiol (CID 68704866) is 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-4-thiol.
What is the SMILES notation for 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-4-thiol?
The canonical SMILES for 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-4-thiol is Cc1[nH]c2c(N3CCc4ccccc4C3)ncc(S)c2c1C.
What is the InChIKey of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-4-thiol?
The InChIKey is ANSNTPNGJSPKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c1-11-12(2)20-17-16(11)15(22)9-19-18(17)21-8-7-13-5-3-4-6-14(13)10-21/h3-6,9,20,22H,7-8,10H2,1-2H3.
What are the key properties of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-4-thiol?
7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-4-thiol has a molecular weight of 309.44 g/mol, XLogP of 4.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-4-thiol is sourced from PubChem (CID 68704866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).