5,7-ditert-butyl-4-(methylamino)-2-phenylcyclopenta[b]thiopyran-3-carbonitrile

C24H28N2S — CID 10785786

IUPAC5,7-ditert-butyl-4-(methylamino)-2-phenylcyclopenta[b]thiopyran-3-carbonitrile
SMILESCNc1c(C#N)c(-c2ccccc2)sc2c(C(C)(C)C)cc(C(C)(C)C)c1-2
InChIInChI=1S/C24H28N2S/c1-23(2,3)17-13-18(24(4,5)6)22-19(17)20(26-7)16(14-25)21(27-22)15-11-9-8-10-12-15/h8-13,26H,1-7H3
InChIKeyBFLDIBOTFVDTRR-UHFFFAOYSA-N
MW376.57 g/mol
LogP7.03
Rot. Bonds2

About 5,7-ditert-butyl-4-(methylamino)-2-phenylcyclopenta[b]thiopyran-3-carbonitrile

5,7-ditert-butyl-4-(methylamino)-2-phenylcyclopenta[b]thiopyran-3-carbonitrile (PubChem CID 10785786) has the molecular formula C24H28N2S and a molecular weight of 376.57 g/mol. Its IUPAC name is 5,7-ditert-butyl-4-(methylamino)-2-phenylcyclopenta[b]thiopyran-3-carbonitrile.

Molecular Properties

Compound Name5,7-ditert-butyl-4-(methylamino)-2-phenylcyclopenta[b]thiopyran-3-carbonitrile
PubChem CID10785786
Molecular FormulaC24H28N2S
Molecular Weight376.57 g/mol
Exact Mass376.20
IUPAC Name5,7-ditert-butyl-4-(methylamino)-2-phenylcyclopenta[b]thiopyran-3-carbonitrile
SMILESCNc1c(C#N)c(-c2ccccc2)sc2c(C(C)(C)C)cc(C(C)(C)C)c1-2
InChIInChI=1S/C24H28N2S/c1-23(2,3)17-13-18(24(4,5)6)22-19(17)20(26-7)16(14-25)21(27-22)15-11-9-8-10-12-15/h8-13,26H,1-7H3
InChIKeyBFLDIBOTFVDTRR-UHFFFAOYSA-N
XLogP7.03
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.57
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-4-(methylamino)-2-phenylcyclopenta[b]thiopyran-3-carbonitrile?
The IUPAC name of 5,7-ditert-butyl-4-(methylamino)-2-phenylcyclopenta[b]thiopyran-3-carbonitrile (CID 10785786) is 5,7-ditert-butyl-4-(methylamino)-2-phenylcyclopenta[b]thiopyran-3-carbonitrile.
What is the SMILES notation for 5,7-ditert-butyl-4-(methylamino)-2-phenylcyclopenta[b]thiopyran-3-carbonitrile?
The canonical SMILES for 5,7-ditert-butyl-4-(methylamino)-2-phenylcyclopenta[b]thiopyran-3-carbonitrile is CNc1c(C#N)c(-c2ccccc2)sc2c(C(C)(C)C)cc(C(C)(C)C)c1-2.
What is the InChIKey of 5,7-ditert-butyl-4-(methylamino)-2-phenylcyclopenta[b]thiopyran-3-carbonitrile?
The InChIKey is BFLDIBOTFVDTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2S/c1-23(2,3)17-13-18(24(4,5)6)22-19(17)20(26-7)16(14-25)21(27-22)15-11-9-8-10-12-15/h8-13,26H,1-7H3.
What are the key properties of 5,7-ditert-butyl-4-(methylamino)-2-phenylcyclopenta[b]thiopyran-3-carbonitrile?
5,7-ditert-butyl-4-(methylamino)-2-phenylcyclopenta[b]thiopyran-3-carbonitrile has a molecular weight of 376.57 g/mol, XLogP of 7.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-4-(methylamino)-2-phenylcyclopenta[b]thiopyran-3-carbonitrile is sourced from PubChem (CID 10785786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).