6-(4-hydroxy-5-methoxy-2-thiophen-3-ylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide

C28H25N3O2S — CID 22633310

IUPAC6-(4-hydroxy-5-methoxy-2-thiophen-3-ylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1cc(OC)c(O)cc1-c1ccsc1)N2
InChIInChI=1S/C28H25N3O2S/c1-33-25-13-20(19(12-24(25)32)17-8-9-34-14-17)27-22-10-15-4-2-3-5-18(15)26(22)21-11-16(28(29)30)6-7-23(21)31-27/h2-9,11-14,22,26-27,31-32H,10H2,1H3,(H3,29,30)
InChIKeyAVQRXEBWVVTGJQ-UHFFFAOYSA-N
MW467.59 g/mol
LogP5.88
Rot. Bonds4

About 6-(4-hydroxy-5-methoxy-2-thiophen-3-ylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide

6-(4-hydroxy-5-methoxy-2-thiophen-3-ylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide (PubChem CID 22633310) has the molecular formula C28H25N3O2S and a molecular weight of 467.59 g/mol. Its IUPAC name is 6-(4-hydroxy-5-methoxy-2-thiophen-3-ylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide.

Molecular Properties

Compound Name6-(4-hydroxy-5-methoxy-2-thiophen-3-ylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
PubChem CID22633310
Molecular FormulaC28H25N3O2S
Molecular Weight467.59 g/mol
Exact Mass467.17
IUPAC Name6-(4-hydroxy-5-methoxy-2-thiophen-3-ylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1cc(OC)c(O)cc1-c1ccsc1)N2
InChIInChI=1S/C28H25N3O2S/c1-33-25-13-20(19(12-24(25)32)17-8-9-34-14-17)27-22-10-15-4-2-3-5-18(15)26(22)21-11-16(28(29)30)6-7-23(21)31-27/h2-9,11-14,22,26-27,31-32H,10H2,1H3,(H3,29,30)
InChIKeyAVQRXEBWVVTGJQ-UHFFFAOYSA-N
XLogP5.88
TPSA91.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-5-methoxy-2-thiophen-3-ylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?
The IUPAC name of 6-(4-hydroxy-5-methoxy-2-thiophen-3-ylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide (CID 22633310) is 6-(4-hydroxy-5-methoxy-2-thiophen-3-ylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide.
What is the SMILES notation for 6-(4-hydroxy-5-methoxy-2-thiophen-3-ylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?
The canonical SMILES for 6-(4-hydroxy-5-methoxy-2-thiophen-3-ylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1cc(OC)c(O)cc1-c1ccsc1)N2.
What is the InChIKey of 6-(4-hydroxy-5-methoxy-2-thiophen-3-ylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?
The InChIKey is AVQRXEBWVVTGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2S/c1-33-25-13-20(19(12-24(25)32)17-8-9-34-14-17)27-22-10-15-4-2-3-5-18(15)26(22)21-11-16(28(29)30)6-7-23(21)31-27/h2-9,11-14,22,26-27,31-32H,10H2,1H3,(H3,29,30).
What are the key properties of 6-(4-hydroxy-5-methoxy-2-thiophen-3-ylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?
6-(4-hydroxy-5-methoxy-2-thiophen-3-ylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide has a molecular weight of 467.59 g/mol, XLogP of 5.88, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-5-methoxy-2-thiophen-3-ylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide is sourced from PubChem (CID 22633310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).