butane;2-methyl-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine

C31H35NS — CID 143804003

IUPACbutane;2-methyl-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESCCCC.Cc1cc2c(s1)CCN(C(c1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C27H25NS.C4H10/c1-21-19-22-20-28(18-17-26(22)29-21)27(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25;1-3-4-2/h2-16,19H,17-18,20H2,1H3;3-4H2,1-2H3
InChIKeyGSZCSTKQSPDXQU-UHFFFAOYSA-N
MW453.70 g/mol
LogP8.21
Rot. Bonds5

About butane;2-methyl-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine

butane;2-methyl-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine (PubChem CID 143804003) has the molecular formula C31H35NS and a molecular weight of 453.70 g/mol. Its IUPAC name is butane;2-methyl-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine.

Molecular Properties

Compound Namebutane;2-methyl-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine
PubChem CID143804003
Molecular FormulaC31H35NS
Molecular Weight453.70 g/mol
Exact Mass453.25
IUPAC Namebutane;2-methyl-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESCCCC.Cc1cc2c(s1)CCN(C(c1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C27H25NS.C4H10/c1-21-19-22-20-28(18-17-26(22)29-21)27(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25;1-3-4-2/h2-16,19H,17-18,20H2,1H3;3-4H2,1-2H3
InChIKeyGSZCSTKQSPDXQU-UHFFFAOYSA-N
XLogP8.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.70
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze butane;2-methyl-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine with MolForge

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Related Compounds

2-(3-piperidin-3-ylpropoxy)-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 68805006
2-trityl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
CID 165406280
2-methyl-5-(1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine;yttrium
CID 147473530
(4Z)-4-(dimethylaminomethylidene)-1-tritylpiperidin-3-one
CID 69028878
4-(dimethylaminomethylidene)-1-tritylpiperidin-3-one
CID 57137764
azane;bis(5,7-dichloro-2-trityl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid);2,3-dimethylbut-2-ene
CID 175425723
ethyl 2-(4-tritylpiperazin-1-yl)acetate
CID 10158732
ethyl 4-tritylpiperazine-1-carboxylate
CID 147686070
2-(1-tritylpiperidin-3-ylidene)ethanol
CID 141119330
methyl 2-(2-chlorophenyl)-2-(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 77247889
(3Z)-3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one
CID 68766099
3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one
CID 68766101

Frequently Asked Questions

What is the IUPAC name of butane;2-methyl-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The IUPAC name of butane;2-methyl-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine (CID 143804003) is butane;2-methyl-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine.
What is the SMILES notation for butane;2-methyl-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The canonical SMILES for butane;2-methyl-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine is CCCC.Cc1cc2c(s1)CCN(C(c1ccccc1)(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of butane;2-methyl-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The InChIKey is GSZCSTKQSPDXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NS.C4H10/c1-21-19-22-20-28(18-17-26(22)29-21)27(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25;1-3-4-2/h2-16,19H,17-18,20H2,1H3;3-4H2,1-2H3.
What are the key properties of butane;2-methyl-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine?
butane;2-methyl-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine has a molecular weight of 453.70 g/mol, XLogP of 8.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-methyl-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine is sourced from PubChem (CID 143804003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).