5,8-dichloro-6,7-dihydroxy-N-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C17H17Cl2N3O2S — CID 11538539

IUPAC5,8-dichloro-6,7-dihydroxy-N-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESOc1c(O)c(Cl)c2c(c1Cl)CCN(C(=S)NCCc1ccncc1)C2
InChIInChI=1S/C17H17Cl2N3O2S/c18-13-11-4-8-22(9-12(11)14(19)16(24)15(13)23)17(25)21-7-3-10-1-5-20-6-2-10/h1-2,5-6,23-24H,3-4,7-9H2,(H,21,25)
InChIKeyGPEVEXJTBVDKQO-UHFFFAOYSA-N
MW398.32 g/mol
LogP3.27
Rot. Bonds3

About 5,8-dichloro-6,7-dihydroxy-N-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

5,8-dichloro-6,7-dihydroxy-N-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 11538539) has the molecular formula C17H17Cl2N3O2S and a molecular weight of 398.32 g/mol. Its IUPAC name is 5,8-dichloro-6,7-dihydroxy-N-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name5,8-dichloro-6,7-dihydroxy-N-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID11538539
Molecular FormulaC17H17Cl2N3O2S
Molecular Weight398.32 g/mol
Exact Mass397.04
IUPAC Name5,8-dichloro-6,7-dihydroxy-N-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESOc1c(O)c(Cl)c2c(c1Cl)CCN(C(=S)NCCc1ccncc1)C2
InChIInChI=1S/C17H17Cl2N3O2S/c18-13-11-4-8-22(9-12(11)14(19)16(24)15(13)23)17(25)21-7-3-10-1-5-20-6-2-10/h1-2,5-6,23-24H,3-4,7-9H2,(H,21,25)
InChIKeyGPEVEXJTBVDKQO-UHFFFAOYSA-N
XLogP3.27
TPSA68.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-6,7-dihydroxy-N-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of 5,8-dichloro-6,7-dihydroxy-N-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 11538539) is 5,8-dichloro-6,7-dihydroxy-N-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for 5,8-dichloro-6,7-dihydroxy-N-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for 5,8-dichloro-6,7-dihydroxy-N-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is Oc1c(O)c(Cl)c2c(c1Cl)CCN(C(=S)NCCc1ccncc1)C2.
What is the InChIKey of 5,8-dichloro-6,7-dihydroxy-N-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is GPEVEXJTBVDKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2S/c18-13-11-4-8-22(9-12(11)14(19)16(24)15(13)23)17(25)21-7-3-10-1-5-20-6-2-10/h1-2,5-6,23-24H,3-4,7-9H2,(H,21,25).
What are the key properties of 5,8-dichloro-6,7-dihydroxy-N-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
5,8-dichloro-6,7-dihydroxy-N-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 398.32 g/mol, XLogP of 3.27, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-6,7-dihydroxy-N-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 11538539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).