2-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

C28H30ClN3O3S — CID 158590949

IUPAC2-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CCCCN5C4=O)sc23)c1OC1CCCCC1
InChIInChI=1S/C28H30ClN3O3S/c1-17-13-18(29)14-22(25(17)35-19-7-3-2-4-8-19)21-10-11-30-23-15-20(36-26(21)23)16-32-27(33)24-9-5-6-12-31(24)28(32)34/h10-11,13-15,19,24H,2-9,12,16H2,1H3
InChIKeyHUKZDDXFCDRNQI-UHFFFAOYSA-N
MW524.09 g/mol
LogP6.95
Rot. Bonds5

About 2-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

2-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 158590949) has the molecular formula C28H30ClN3O3S and a molecular weight of 524.09 g/mol. Its IUPAC name is 2-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

Molecular Properties

Compound Name2-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
PubChem CID158590949
Molecular FormulaC28H30ClN3O3S
Molecular Weight524.09 g/mol
Exact Mass523.17
IUPAC Name2-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CCCCN5C4=O)sc23)c1OC1CCCCC1
InChIInChI=1S/C28H30ClN3O3S/c1-17-13-18(29)14-22(25(17)35-19-7-3-2-4-8-19)21-10-11-30-23-15-20(36-26(21)23)16-32-27(33)24-9-5-6-12-31(24)28(32)34/h10-11,13-15,19,24H,2-9,12,16H2,1H3
InChIKeyHUKZDDXFCDRNQI-UHFFFAOYSA-N
XLogP6.95
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.09
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The IUPAC name of 2-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (CID 158590949) is 2-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.
What is the SMILES notation for 2-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The canonical SMILES for 2-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CCCCN5C4=O)sc23)c1OC1CCCCC1.
What is the InChIKey of 2-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The InChIKey is HUKZDDXFCDRNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3S/c1-17-13-18(29)14-22(25(17)35-19-7-3-2-4-8-19)21-10-11-30-23-15-20(36-26(21)23)16-32-27(33)24-9-5-6-12-31(24)28(32)34/h10-11,13-15,19,24H,2-9,12,16H2,1H3.
What are the key properties of 2-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
2-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 524.09 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(5-chloro-2-cyclohexyloxy-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 158590949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).